Puck

Type: object

A puck containing mounted crystals on pins, with typed JSON containment lists.

Version

Type: const

MXLIMS version for current model

Specific value: "0.5.0"

Namespaced Extensions

Type: array

List of extensions to metadata, each defined in a NamespacedExtension schema

No Additional Items

Each item of this array must be:

Namespaced Extension

Type: object

JSON schema for extending MxlimsData. To be subclassed

Extensions

Type: object

Keyword-value dictionary string:Any of extensions. Use is accepted but discouraged

Sample Id

Type: stringFormat: uuid

String UUID of the PreparedSample that applies to this LogisticalSample and all its contents

Container Id

Type: stringFormat: uuid

String UUID of the LogisticalSample containing this one

Type: string

The Puck barcode or RFID code

Type: integer

The number of pin positions available.

Value must be greater or equal to 1

Type: array

Must contain a minimum of 1 items

No Additional Items

Each item of this array must be:

Pin

Type: object

A Pin mounted on a puck with one or more slots for crystals, with typed JSON containment lists.

Version

Type: const

MXLIMS version for current model

Specific value: "0.5.0"

Namespaced Extensions

Type: array

List of extensions to metadata, each defined in a NamespacedExtension schema

No Additional Items

Each item of this array must be:

Namespaced Extension

Type: object

JSON schema for extending MxlimsData. To be subclassed

Extensions

Type: object

Keyword-value dictionary string:Any of extensions. Use is accepted but discouraged

Sample Id

Type: stringFormat: uuid

String UUID of the PreparedSample that applies to this LogisticalSample and all its contents

Container Id

Type: stringFormat: uuid

String UUID of the LogisticalSample containing this one

Type: string

The Pin barcode or RFID code

Type: integer Default: 1

The number of positions available in the Pin.

Value must be greater or equal to 1

Type: integer

The puck position occupied by the pin. This should be validated against the puck's numberPositions property.

Value must be greater or equal to 1


Example:

16

Type: array

Must contain a minimum of 1 items

No Additional Items

Each item of this array must be:

PinPosition

Type: object

An independent Position within a Pin where crystals can be located, with typed JSON containment lists.

Version

Type: const

MXLIMS version for current model

Specific value: "0.5.0"

Namespaced Extensions

Type: array

List of extensions to metadata, each defined in a NamespacedExtension schema

No Additional Items

Each item of this array must be:

Namespaced Extension

Type: object

JSON schema for extending MxlimsData. To be subclassed

Extensions

Type: object

Keyword-value dictionary string:Any of extensions. Use is accepted but discouraged

Sample Id

Type: stringFormat: uuid

String UUID of the PreparedSample that applies to this LogisticalSample and all its contents

Container Id

Type: stringFormat: uuid

String UUID of the LogisticalSample containing this one

Type: integer

The pin position within the pin. This should be validated against the pin's numberPositions property.

Value must be greater or equal to 1


Example:

4

Type: array

Must contain a minimum of 1 items

No Additional Items

Each item of this array must be:

Crystal

Type: object

Crystal or location for measuring diffraction, with typed JSON containment lists. Note that crystals are optional and are generally used ONLY where a region, loop, or other LogisticalSample is found to have several crystals during the actual experiment.

Version

Type: const

MXLIMS version for current model

Specific value: "0.5.0"

Namespaced Extensions

Type: array

List of extensions to metadata, each defined in a NamespacedExtension schema

No Additional Items

Each item of this array must be:

Namespaced Extension

Type: object

JSON schema for extending MxlimsData. To be subclassed

Extensions

Type: object

Keyword-value dictionary string:Any of extensions. Use is accepted but discouraged

Sample Id

Type: stringFormat: uuid

String UUID of the PreparedSample that applies to this LogisticalSample and all its contents

Container Id

Type: stringFormat: uuid

String UUID of the LogisticalSample containing this one

Type: string

Comment or annotation.

Type: array
No Additional Items

Each item of this array must be:


MxExperiment

Type: object

Crystallography experiment, with typed JSON containment lists

Version

Type: const

MXLIMS version for current model

Specific value: "0.5.0"

Namespaced Extensions

Type: array

List of extensions to metadata, each defined in a NamespacedExtension schema

No Additional Items

Each item of this array must be:

Namespaced Extension

Type: object

JSON schema for extending MxlimsData. To be subclassed

Extensions

Type: object

Keyword-value dictionary string:Any of extensions. Use is accepted but discouraged

Start Time

Type: stringFormat: date-time

Actual starting time for job or calculation,

End Time

Type: stringFormat: date-time

Actual finishing time for job or calculation,

JobStatus

Type: enum (of string)

Status of job - enumerated,

Must be one of:

  • "Template"
  • "Ready"
  • "Running"
  • "Completed"
  • "Failed"
  • "Aborted"

Examples:

"Template"
"Ready"
"Running"
"Completed"
"Failed"
"Aborted"

Sample Id

Type: stringFormat: uuid

String UUID of the PreparedSample that applies to this Job

Logistical Sample Id

Type: stringFormat: uuid

String UUID of LogisticalSample relevant to this Job.

Started From Id

Type: stringFormat: uuid

String UUID of the Job from which this Job was started.

Input Data Ids

Type: array of string

String UUID of input Datasets for this Job. For pure Database implementations this field is replaced bu JobInputLinks.

No Additional Items

Each item of this array must be:

Reference Data Ids

Type: array of string

String UUID of reference Datasets for this Job. For pure Database implementations this field is replaced bu JobInputLinks.

No Additional Items

Each item of this array must be:

Template Data Ids

Type: array of string

String UUID of template Datasets for this Job. For pure Database implementations this field is replaced bu JobInputLinks.

No Additional Items

Each item of this array must be:

Experiment Strategy

Type: string

Experiment strategy indicator


Examples:

"OSC"
"Helical"
"MXPressE"
"GPhL.native.basic"
"GPhL.SAD.advanced"
"GPhL.2wvlMAD.basic"

Expected Resolution

Type: number

The resolution expected in the experiment - for positioning the detector and setting up the experiment

Value must be greater or equal to 0.0

Target Completeness

Type: number

Minimal completeness expected from experiment

Value must be greater or equal to 0.0 and lesser or equal to 100.0

Target Multiplicity

Type: number

Minimal multiplicity expected from experiment

Value must be greater or equal to 0.0

Dose Budget

Type: number

Dose (MGy) to be used in experiment

Value must be greater or equal to 0.0

Snapshot Count

Type: integer Default: 0

Number of snapshots to acquire after each (re)centring

Value must be greater or equal to 0

Wedge Width

Type: number

Wedge width (in degrees) to use for interleaving

Value must be greater or equal to 0.0

Measured Flux

Type: number

Measured value of beam flux in photons/s

Value must be greater or equal to 0.0

Radiation Dose

Type: number

Total radiation dose absorbed during experiment

Value must be greater or equal to 0.0

Space Group Name

Type: enum (of string)

Name of space group, as determined during characterisation. Names may include alternative settings. Matches mmCIF item symmetry.spacegroupnameH-M (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/symmetry.spacegroupname_H-M.html).

Must be one of:

  • "P1"
  • "P 1"
  • "P-1"
  • "P -1"
  • "P2"
  • "P 1 2 1"
  • "P121"
  • "P 2"
  • "P21"
  • "P 1 21 1"
  • "P1211"
  • "P 21"
  • "C2"
  • "C 1 2 1"
  • "C121"
  • "C 2"
  • "Pm"
  • "P 1 m 1"
  • "P1m1"
  • "P m"
  • "Pc"
  • "P 1 c 1"
  • "P1c1"
  • "P c"
  • "Cm"
  • "C 1 m 1"
  • "C1m1"
  • "C m"
  • "Cc"
  • "C 1 c 1"
  • "C1c1"
  • "C c"
  • "P2/m"
  • "P 1 2/m 1"
  • "P12/m1"
  • "P 2/m"
  • "P21/m"
  • "P 1 21/m 1"
  • "P121/m1"
  • "P 21/m"
  • "C2/m"
  • "C 1 2/m 1"
  • "C12/m1"
  • "C 2/m"
  • "P2/c"
  • "P 1 2/c 1"
  • "P12/c1"
  • "P 2/c"
  • "P21/c"
  • "P 1 21/c 1"
  • "P121/c1"
  • "P 21/c"
  • "C2/c"
  • "C 1 2/c 1"
  • "C12/c1"
  • "C 2/c"
  • "P222"
  • "P 2 2 2"
  • "P2221"
  • "P 2 2 21"
  • "P2212"
  • "P 2 21 2"
  • "P2122"
  • "P 21 2 2"
  • "P21212"
  • "P 21 21 2"
  • "P21221"
  • "P 21 2 21"
  • "P22121"
  • "P 2 21 21"
  • "P212121"
  • "P 21 21 21"
  • "C2221"
  • "C 2 2 21"
  • "C222"
  • "C 2 2 2"
  • "F222"
  • "F 2 2 2"
  • "I222"
  • "I 2 2 2"
  • "I212121"
  • "I 21 21 21"
  • "Pmm2"
  • "P m m 2"
  • "Pmc21"
  • "P m c 21"
  • "Pcc2"
  • "P c c 2"
  • "Pma2"
  • "P m a 2"
  • "Pca21"
  • "P c a 21"
  • "Pnc2"
  • "P n c 2"
  • "Pmn21"
  • "P m n 21"
  • "Pba2"
  • "P b a 2"
  • "Pna21"
  • "P n a 21"
  • "Pnn2"
  • "P n n 2"
  • "Cmm2"
  • "C m m 2"
  • "Cmc21"
  • "C m c 21"
  • "Ccc2"
  • "C c c 2"
  • "Amm2"
  • "A m m 2"
  • "Abm2"
  • "A b m 2"
  • "Ama2"
  • "A m a 2"
  • "Aba2"
  • "A b a 2"
  • "Fmm2"
  • "F m m 2"
  • "Fdd2"
  • "F d d 2"
  • "Imm2"
  • "I m m 2"
  • "Iba2"
  • "I b a 2"
  • "Ima2"
  • "I m a 2"
  • "Pmmm"
  • "P 2/m 2/m 2/m"
  • "P2/m2/m2/m"
  • "P m m m"
  • "Pnnn"
  • "P 2/n 2/n 2/n"
  • "P2/n2/n2/n"
  • "P n n n"
  • "Pccm"
  • "P 2/c 2/c 2/m"
  • "P2/c2/c2/m"
  • "P c c m"
  • "Pban"
  • "P 2/b 2/a 2/n"
  • "P2/b2/a2/n"
  • "P b a n"
  • "Pmma"
  • "P 21/m 2/m 2/a"
  • "P21/m2/m2/a"
  • "P m m a"
  • "Pnna"
  • "P 2/n 21/n 2/a"
  • "P2/n21/n2/a"
  • "P n n a"
  • "Pmna"
  • "P 2/m 2/n 21/a"
  • "P2/m2/n21/a"
  • "P m n a"
  • "Pcca"
  • "P 21/c 2/c 2/a"
  • "P21/c2/c2/a"
  • "P c c a"
  • "Pbam"
  • "P 21/b 21/a 2/m"
  • "P21/b21/a2/m"
  • "P b a m"
  • "Pccn"
  • "P 21/c 21/c 2/n"
  • "P21/c21/c2/n"
  • "P c c n"
  • "Pbcm"
  • "P 2/b 21/c 21/m"
  • "P2/b21/c21/m"
  • "P b c m"
  • "Pnnm"
  • "P 21/n 21/n 2/m"
  • "P21/n21/n2/m"
  • "P n n m"
  • "Pmmn"
  • "P 21/m 21/m 2/n"
  • "P21/m21/m2/n"
  • "P m m n"
  • "Pbcn"
  • "P 21/b 2/c 21/n"
  • "P21/b2/c21/n"
  • "P b c n"
  • "Pbca"
  • "P 21/b 21/c 21/a"
  • "P21/b21/c21/a"
  • "P b c a"
  • "Pnma"
  • "P 21/n 21/m 21/a"
  • "P21/n21/m21/a"
  • "P n m a"
  • "Cmcm"
  • "C 2/m 2/c 21/m"
  • "C2/m2/c21/m"
  • "C m c m"
  • "Cmca"
  • "C 2/m 2/c 21/a"
  • "C2/m2/c21/a"
  • "C m c a"
  • "Cmmm"
  • "C 2/m 2/m 2/m"
  • "C2/m2/m2/m"
  • "C m m m"
  • "Cccm"
  • "C 2/c 2/c 2/m"
  • "C2/c2/c2/m"
  • "C c c m"
  • "Cmma"
  • "C 2/m 2/m 2/a"
  • "C2/m2/m2/a"
  • "C m m a"
  • "Ccca"
  • "C 2/c 2/c 2/a"
  • "C2/c2/c2/a"
  • "C c c a"
  • "Fmmm"
  • "F 2/m 2/m 2/m"
  • "F2/m2/m2/m"
  • "F m m m"
  • "Fddd"
  • "F 2/d 2/d 2/d"
  • "F2/d2/d2/d"
  • "F d d d"
  • "Immm"
  • "I 2/m 2/m 2/m"
  • "I2/m2/m2/m"
  • "I m m m"
  • "Ibam"
  • "I 2/b 2/a 2/m"
  • "I2/b2/a2/m"
  • "I b a m"
  • "Ibca"
  • "I 21/b 21/c 21/a"
  • "I21/b21/c21/a"
  • "I b c a"
  • "Imma"
  • "I 21/m 21/m 21/a"
  • "I21/m21/m21/a"
  • "I m m a"
  • "P4"
  • "P 4"
  • "P41"
  • "P 41"
  • "P42"
  • "P 42"
  • "P43"
  • "P 43"
  • "I4"
  • "I 4"
  • "I41"
  • "I 41"
  • "P-4"
  • "P -4"
  • "I-4"
  • "I -4"
  • "P4/m"
  • "P 4/m"
  • "P42/m"
  • "P 42/m"
  • "P4/n"
  • "P 4/n"
  • "P42/n"
  • "P 42/n"
  • "I4/m"
  • "I 4/m"
  • "I41/a"
  • "I 41/a"
  • "P422"
  • "P 4 2 2"
  • "P4212"
  • "P 4 21 2"
  • "P4122"
  • "P 41 2 2"
  • "P41212"
  • "P 41 21 2"
  • "P4222"
  • "P 42 2 2"
  • "P42212"
  • "P 42 21 2"
  • "P4322"
  • "P 43 2 2"
  • "P43212"
  • "P 43 21 2"
  • "I422"
  • "I 4 2 2"
  • "I4122"
  • "I 41 2 2"
  • "P4mm"
  • "P 4 m m"
  • "P4bm"
  • "P 4 b m"
  • "P42cm"
  • "P 42 c m"
  • "P42nm"
  • "P 42 n m"
  • "P4cc"
  • "P 4 c c"
  • "P4nc"
  • "P 4 n c"
  • "P42mc"
  • "P 42 m c"
  • "P42bc"
  • "P 42 b c"
  • "I4mm"
  • "I 4 m m"
  • "I4cm"
  • "I 4 c m"
  • "I41md"
  • "I 41 m d"
  • "I41cd"
  • "I 41 c d"
  • "P-42m"
  • "P -4 2 m"
  • "P-42c"
  • "P -4 2 c"
  • "P-421m"
  • "P -4 21 m"
  • "P-421c"
  • "P -4 21 c"
  • "P-4m2"
  • "P -4 m 2"
  • "P-4c2"
  • "P -4 c 2"
  • "P-4b2"
  • "P -4 b 2"
  • "P-4n2"
  • "P -4 n 2"
  • "I-4m2"
  • "I -4 m 2"
  • "I-4c2"
  • "I -4 c 2"
  • "I-42m"
  • "I -4 2 m"
  • "I-42d"
  • "I -4 2 d"
  • "P4/mmm"
  • "P 4/m 2/m 2/m"
  • "P4/m2/m2/m"
  • "P4/m m m"
  • "P4/mcc"
  • "P 4/m 2/c 2/c"
  • "P4/m2/c2/c"
  • "P4/m c c"
  • "P4/nbm"
  • "P 4/n 2/b 2/m"
  • "P4/n2/b2/m"
  • "P4/n b m"
  • "P4/nnc"
  • "P 4/n 2/n 2/c"
  • "P4/n2/n2/c"
  • "P4/n n c"
  • "P4/mbm"
  • "P 4/m 21/b 2/m"
  • "P4/m21/b2/m"
  • "P4/m b m"
  • "P4/mnc"
  • "P 4/m 21/n 2/c"
  • "P4/m21/n2/c"
  • "P4/m n c"
  • "P4/nmm"
  • "P 4/n 21/m 2/m"
  • "P4/n21/m2/m"
  • "P4/n m m"
  • "P4/ncc"
  • "P 4/n 2/c 2/c"
  • "P4/n2/c2/c"
  • "P4/n c c"
  • "P42/mmc"
  • "P 42/m 2/m 2/c"
  • "P42/m2/m2/c"
  • "P42/m m c"
  • "P42/mcm"
  • "P 42/m 2/c 2/m"
  • "P42/m2/c2/m"
  • "P42/m c m"
  • "P42/nbc"
  • "P 42/n 2/b 2/c"
  • "P42/n2/b2/c"
  • "P42/n b c"
  • "P42/nnm"
  • "P 42/n 2/n 2/m"
  • "P42/n2/n2/m"
  • "P42/n n m"
  • "P42/mbc"
  • "P 42/m 21/b 2/c"
  • "P42/m21/b2/c"
  • "P42/m b c"
  • "P42/mnm"
  • "P 42/m 21/n 2/m"
  • "P42/m21/n2/m"
  • "P42/m n m"
  • "P42/nmc"
  • "P 42/n 21/m 2/c"
  • "P42/n21/m2/c"
  • "P42/n m c"
  • "P42/ncm"
  • "P 42/n 21/c 2/m"
  • "P42/n21/c2/m"
  • "P42/n c m"
  • "I4/mmm"
  • "I 4/m 2/m 2/m"
  • "I4/m2/m2/m"
  • "I4/m m m"
  • "I4/mcm"
  • "I 4/m 2/c 2/m"
  • "I4/m2/c2/m"
  • "I4/m c m"
  • "I41/amd"
  • "I 41/a 2/m 2/d"
  • "I41/a2/m2/d"
  • "I41/a m d"
  • "I41/acd"
  • "I 41/a 2/c 2/d"
  • "I41/a2/c2/d"
  • "I41/a c d"
  • "P3"
  • "P 3"
  • "P31"
  • "P 31"
  • "P32"
  • "P 32"
  • "R3"
  • "H 3"
  • "H3"
  • "R 3"
  • "P-3"
  • "P -3"
  • "R-3"
  • "H -3"
  • "H-3"
  • "R -3"
  • "P312"
  • "P 3 1 2"
  • "P321"
  • "P 3 2 1"
  • "P3112"
  • "P 31 1 2"
  • "P3121"
  • "P 31 2 1"
  • "P3212"
  • "P 32 1 2"
  • "P3221"
  • "P 32 2 1"
  • "R32"
  • "H 3 2"
  • "H32"
  • "R 3 2"
  • "P3m1"
  • "P 3 m 1"
  • "P31m"
  • "P 3 1 m"
  • "P3c1"
  • "P 3 c 1"
  • "P31c"
  • "P 3 1 c"
  • "R3m"
  • "H 3 m"
  • "H3m"
  • "R 3 m"
  • "R3c"
  • "H 3 c"
  • "H3c"
  • "R 3 c"
  • "P-31m"
  • "P -3 1 2/m"
  • "P-312/m"
  • "P -3 1 m"
  • "P-31c"
  • "P -3 1 2/c"
  • "P-312/c"
  • "P -3 1 c"
  • "P-3m1"
  • "P -3 2/m 1"
  • "P-32/m1"
  • "P -3 m 1"
  • "P-3c1"
  • "P -3 2/c 1"
  • "P-32/c1"
  • "P -3 c 1"
  • "R-3m"
  • "H-3m"
  • "H -3 2/m"
  • "H-32/m"
  • "H -3 m"
  • "R -3 2/m"
  • "R-32/m"
  • "R -3 m"
  • "R-3c"
  • "H-3c"
  • "H -3 2/c"
  • "H-32/c"
  • "H -3 c"
  • "R -3 2/c"
  • "R-32/c"
  • "R -3 c"
  • "P6"
  • "P 6"
  • "P61"
  • "P 61"
  • "P65"
  • "P 65"
  • "P62"
  • "P 62"
  • "P64"
  • "P 64"
  • "P63"
  • "P 63"
  • "P-6"
  • "P -6"
  • "P6/m"
  • "P 6/m"
  • "P63/m"
  • "P 63/m"
  • "P622"
  • "P 6 2 2"
  • "P6122"
  • "P 61 2 2"
  • "P6522"
  • "P 65 2 2"
  • "P6222"
  • "P 62 2 2"
  • "P6422"
  • "P 64 2 2"
  • "P6322"
  • "P 63 2 2"
  • "P6mm"
  • "P 6 m m"
  • "P6cc"
  • "P 6 c c"
  • "P63cm"
  • "P 63 c m"
  • "P63mc"
  • "P 63 m c"
  • "P-6m2"
  • "P -6 m 2"
  • "P-6c2"
  • "P -6 c 2"
  • "P-62m"
  • "P -6 2 m"
  • "P-62c"
  • "P -6 2 c"
  • "P6/mmm"
  • "P 6/m 2/m 2/m"
  • "P6/m2/m2/m"
  • "P 6/m m m"
  • "P6/mcc"
  • "P 6/m 2/c 2/c"
  • "P6/m2/c2/c"
  • "P 6/m c c"
  • "P63/mcm"
  • "P 63/m 2/c 2/m"
  • "P63/m2/c2/m"
  • "P 63/m c m"
  • "P63/mmc"
  • "P 63/m 2/m 2/c"
  • "P63/m2/m2/c"
  • "P 63/m m c"
  • "P23"
  • "P 2 3"
  • "F23"
  • "F 2 3"
  • "I23"
  • "I 2 3"
  • "P213"
  • "P 21 3"
  • "I213"
  • "I 21 3"
  • "Pm-3"
  • "P 2/m -3"
  • "P2/m-3"
  • "P m -3"
  • "Pn-3"
  • "P 2/n -3"
  • "P2/n-3"
  • "P n -3"
  • "Fm-3"
  • "F 2/m -3"
  • "F2/m-3"
  • "F m -3"
  • "Fd-3"
  • "F 2/d -3"
  • "F2/d-3"
  • "F d -3"
  • "Im-3"
  • "I 2/m -3"
  • "I2/m-3"
  • "I m -3"
  • "Pa-3"
  • "P 21/a -3"
  • "P21/a-3"
  • "P a -3"
  • "Ia-3"
  • "I 21/a -3"
  • "I21/a-3"
  • "I a -3"
  • "P432"
  • "P 4 3 2"
  • "P4232"
  • "P 42 3 2"
  • "F432"
  • "F 4 3 2"
  • "F4132"
  • "F 41 3 2"
  • "I432"
  • "I 4 3 2"
  • "P4332"
  • "P 43 3 2"
  • "P4132"
  • "P 41 3 2"
  • "I4132"
  • "I 41 3 2"
  • "P-43m"
  • "P -4 3 m"
  • "F-43m"
  • "F -4 3 m"
  • "I-43m"
  • "I -4 3 m"
  • "P-43n"
  • "P -4 3 n"
  • "F-43c"
  • "F -4 3 c"
  • "I-43d"
  • "I -4 3 d"
  • "Pm-3m"
  • "P 4/m -3 2/m"
  • "P4/m-32/m"
  • "P m -3 m"
  • "Pn-3n"
  • "P 4/n -3 2/n"
  • "P4/n-32/n"
  • "P n -3 n"
  • "Pm-3n"
  • "P 42/m -3 2/n"
  • "P42/m-32/n"
  • "P m -3 n"
  • "Pn-3m"
  • "P 42/n -3 2/m"
  • "P42/n-32/m"
  • "P n -3 m"
  • "Fm-3m"
  • "F 4/m -3 2/m"
  • "F4/m-32/m"
  • "F m -3 m"
  • "Fm-3c"
  • "F 4/m -3 2/c"
  • "F4/m-32/c"
  • "F m -3 c"
  • "Fd-3m"
  • "F 41/d -3 2/m"
  • "F41/d-32/m"
  • "F d -3 m"
  • "Fd-3c"
  • "F 41/d -3 2/c"
  • "F41/d-32/c"
  • "F d -3 c"
  • "Im-3m"
  • "I 4/m -3 2/m"
  • "I4/m-32/m"
  • "I m -3 m"
  • "Ia-3d"
  • "I 41/a -3 2/d"
  • "I41/a-32/d"
  • "I a -3 d"

UnitCell

Type: object

Unit cell of crystal, as determined during characterisation.

Same definition as unitCell

Type: array
No Additional Items

Each item of this array must be:

CollectionSweep

Type: object

Crystallographic sweep data set, with typed JSON containment lists

Version

Type: const

MXLIMS version for current model

Specific value: "0.5.0"

Namespaced Extensions

Type: array

List of extensions to metadata, each defined in a NamespacedExtension schema

No Additional Items

Each item of this array must be:

Namespaced Extension

Type: object

JSON schema for extending MxlimsData. To be subclassed

Extensions

Type: object

Keyword-value dictionary string:Any of extensions. Use is accepted but discouraged

SourceId

Type: stringFormat: uuid

String UUID of Job that created this Dataset.

Derived From Id

Type: stringFormat: uuid

String UUID of Dataset from which this Dataset was derived. Used for modified Datasets without a 'source' link, e.g. when removing images from a sweep before processing.

Role

Type: string

Role of Dataset relative to the source Job. Intended for filtering of Datasets


Examples:

"Result"
"Intermediate"
"Characterisation"
"Centring"

Logistical Sample Id

Type: stringFormat: uuid

String UUID of LogisticalSample relevant to Dataset.

Sweep Type

Type: string Default: "simple"

Type of sweep: 'simple', 'mesh', 'line', 'helical, 'xray_centring'. Should be made into an enumeration

Exposure Time

Type: number

Exposure time in seconds

Value must be greater or equal to 0.0

Image Width

Type: number

Width of a single image, along scanAxis. For rotational axes in degrees, for translations in mm.

Value must be greater or equal to 0.0

Number Images

Type: integer

Number of images from start to end of sweep.Defines image numbering and final axis position. NB Only certain parts of the sweep may be acquired (see 'scans'),so the total number of images acquired may be less.

Value must be greater or equal to 0

Overlap

Type: number

Overlap between successive images, in units of imageWidth. May be negative for non-contiguous images.

Number Triggers

Type: integer

Number of triggers. Instruction to detector - does not modify effect of other parameters.

Value must be greater or equal to 0

Number Images Per Trigger

Type: integer

Number of images per trigger. Instruction to detector - does not modify effect of other parameters.

Value must be greater or equal to 0

Number Lines

Type: integer

Number of scanned lines used for mesh scans. Must divide numberImages

Value must be greater or equal to 0

Energy

Type: number

Energy of the beam in eV

Value must be greater or equal to 0.0

Transmission

Type: number

Transmission setting in %

Value must be greater or equal to 0.0 and lesser or equal to 100.0

Resolution

Type: number

Resolution that the sweep was intended to measureFor offset or unusual detectors this may not determine the detector distanceThe actual detector distance can be found in axisPositionsStart

Detector Roi Mode

Type: string

Region-of-interest mode of detector. Should be made into an enumeration

Beam Position

Type: object

x,y position of the beam on the detector in pixels

Beam Shape

Type: string

Shape of the beam. NBNB Should be an enumeration


Examples:

"unknown"
"rectangular"
"ellipsoid"

Detector Type

Type: string

Type of detector, using enumeration of mmCIF items diffrndetector.type (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/diffrn_detector.type.html)

Detector Binning Mode

Type: string

Binning mode of detector. Should be made into an enumeration

Axis Positions Start

Type: object

Dictionary string:float with starting position of all axes, rotations or translations, including detector distance, by name. Units are mm for distances, degrees for angles NBNB do we use internal motor names (e.g. 'phi'), or std. names (e.g. 'omega')?

Axis Positions End

Type: object

Dictionary string:float with final position of scanned axes as for axisPositionsStart. scanAxis position is NOT given here, but is calculated from imageWidth, overlap, numberImages, and axisPositionsStartNB scans may be acquired out of order, so this determines the limits of the sweep, not the temporal start and end points

Scan Axis

Type: string

Name of main scanned axis. Other axes may be scanned in parallel.For mesh scans name of fastest scanned axis


Examples:

"omega"
"kappa"
"phi"
"chi"
"twoTheta"
"sampleX"
"sampleY"
"sampleZ"
"detectorX"
"detectorY"
"horizontal"
"vertical"

Scans

Type: array

List of Scans i.e. subdivisions of CollectionSweepNB Scans need not be contiguous or in order or add up to entire sweep

No Additional Items

Each item of this array must be:

Scan

Type: object

Subdivision of CollectionSweep.

The Scan describes a continuously acquired set of images that forms a subset of the
CollectionSweep of which they form part. The ordinal gives the acquisition order of
sweeps across an entire multi-sweep experiment; this allows you to describe
out-of-order acquisition and interleaving.

Scan Position Start

Type: number

Value of scan axis for the first image, in units matching axis type

Number Images

Type: integer

Number of images to acquire as part of the Scan.

Value must be greater or equal to 0

Ordinal

Type: integer

Ordinal defining the ordering of all scans within the experiment (not just within the scan)

File Type

Type: string

Type of file.


Examples:

"mini-cbf"
"imgCIF"
"FullCBF"
"HDF5"
"MarCCD"

Prefix

Type: string

Input parameter - used to build the fine name template.

Filename Template

Type: string

File name template, includes prefix, suffix, run number, and a slot where image number can be filled in.

Type: array
No Additional Items

Each item of this array must be:

RawCollectionSweep

Type: object

Crystallographic sweep data set, containing images

Version

Type: const

MXLIMS version for current model

Specific value: "0.5.0"

Namespaced Extensions

Type: array

List of extensions to metadata, each defined in a NamespacedExtension schema

No Additional Items

Each item of this array must be:

Namespaced Extension

Type: object

JSON schema for extending MxlimsData. To be subclassed

Extensions

Type: object

Keyword-value dictionary string:Any of extensions. Use is accepted but discouraged

SourceId

Type: stringFormat: uuid

String UUID of Job that created this Dataset.

Derived From Id

Type: stringFormat: uuid

String UUID of Dataset from which this Dataset was derived. Used for modified Datasets without a 'source' link, e.g. when removing images from a sweep before processing.

Role

Type: string

Role of Dataset relative to the source Job. Intended for filtering of Datasets


Examples:

"Result"
"Intermediate"
"Characterisation"
"Centring"

Logistical Sample Id

Type: stringFormat: uuid

String UUID of LogisticalSample relevant to Dataset.

Sweep Type

Type: string Default: "simple"

Type of sweep: 'simple', 'mesh', 'line', 'helical, 'xray_centring'. Should be made into an enumeration

Exposure Time

Type: number

Exposure time in seconds

Value must be greater or equal to 0.0

Image Width

Type: number

Width of a single image, along scanAxis. For rotational axes in degrees, for translations in mm.

Value must be greater or equal to 0.0

Number Images

Type: integer

Number of images from start to end of sweep.Defines image numbering and final axis position. NB Only certain parts of the sweep may be acquired (see 'scans'),so the total number of images acquired may be less.

Value must be greater or equal to 0

Overlap

Type: number

Overlap between successive images, in units of imageWidth. May be negative for non-contiguous images.

Number Triggers

Type: integer

Number of triggers. Instruction to detector - does not modify effect of other parameters.

Value must be greater or equal to 0

Number Images Per Trigger

Type: integer

Number of images per trigger. Instruction to detector - does not modify effect of other parameters.

Value must be greater or equal to 0

Number Lines

Type: integer

Number of scanned lines used for mesh scans. Must divide numberImages

Value must be greater or equal to 0

Energy

Type: number

Energy of the beam in eV

Value must be greater or equal to 0.0

Transmission

Type: number

Transmission setting in %

Value must be greater or equal to 0.0 and lesser or equal to 100.0

Resolution

Type: number

Resolution that the sweep was intended to measureFor offset or unusual detectors this may not determine the detector distanceThe actual detector distance can be found in axisPositionsStart

Detector Roi Mode

Type: string

Region-of-interest mode of detector. Should be made into an enumeration

Beam Position

Type: object

x,y position of the beam on the detector in pixels

Beam Shape

Type: string

Shape of the beam. NBNB Should be an enumeration


Examples:

"unknown"
"rectangular"
"ellipsoid"

Detector Type

Type: string

Type of detector, using enumeration of mmCIF items diffrndetector.type (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/diffrn_detector.type.html)

Detector Binning Mode

Type: string

Binning mode of detector. Should be made into an enumeration

Axis Positions Start

Type: object

Dictionary string:float with starting position of all axes, rotations or translations, including detector distance, by name. Units are mm for distances, degrees for angles NBNB do we use internal motor names (e.g. 'phi'), or std. names (e.g. 'omega')?

Axis Positions End

Type: object

Dictionary string:float with final position of scanned axes as for axisPositionsStart. scanAxis position is NOT given here, but is calculated from imageWidth, overlap, numberImages, and axisPositionsStartNB scans may be acquired out of order, so this determines the limits of the sweep, not the temporal start and end points

Scan Axis

Type: string

Name of main scanned axis. Other axes may be scanned in parallel.For mesh scans name of fastest scanned axis


Examples:

"omega"
"kappa"
"phi"
"chi"
"twoTheta"
"sampleX"
"sampleY"
"sampleZ"
"detectorX"
"detectorY"
"horizontal"
"vertical"

Scans

Type: array

List of Scans i.e. subdivisions of CollectionSweepNB Scans need not be contiguous or in order or add up to entire sweep

No Additional Items

Each item of this array must be:

Scan

Type: object

Subdivision of CollectionSweep.

The Scan describes a continuously acquired set of images that forms a subset of the
CollectionSweep of which they form part. The ordinal gives the acquisition order of
sweeps across an entire multi-sweep experiment; this allows you to describe
out-of-order acquisition and interleaving.

Scan Position Start

Type: number

Value of scan axis for the first image, in units matching axis type

Number Images

Type: integer

Number of images to acquire as part of the Scan.

Value must be greater or equal to 0

Ordinal

Type: integer

Ordinal defining the ordering of all scans within the experiment (not just within the scan)

File Type

Type: string

Type of file.


Examples:

"mini-cbf"
"imgCIF"
"FullCBF"
"HDF5"
"MarCCD"

Prefix

Type: string

Input parameter - used to build the fine name template.

Filename Template

Type: string

File name template, includes prefix, suffix, run number, and a slot where image number can be filled in.

Type: array
No Additional Items

Each item of this array must be:

CollectionSweep

Type: object

Crystallographic sweep data set, with typed JSON containment lists

Same definition as CollectionSweep

Type: array
No Additional Items

Each item of this array must be:

ReflectionSet

Type: object

Set of processed reflections, possibly merged or scaled, as might be stored within a MTZ or mmCIF reflection file

Version

Type: const

MXLIMS version for current model

Specific value: "0.5.0"

Namespaced Extensions

Type: array

List of extensions to metadata, each defined in a NamespacedExtension schema

No Additional Items

Each item of this array must be:

Namespaced Extension

Type: object

JSON schema for extending MxlimsData. To be subclassed

Extensions

Type: object

Keyword-value dictionary string:Any of extensions. Use is accepted but discouraged

SourceId

Type: stringFormat: uuid

String UUID of Job that created this Dataset.

Derived From Id

Type: stringFormat: uuid

String UUID of Dataset from which this Dataset was derived. Used for modified Datasets without a 'source' link, e.g. when removing images from a sweep before processing.

Role

Type: string

Role of Dataset relative to the source Job. Intended for filtering of Datasets


Examples:

"Result"
"Intermediate"
"Characterisation"
"Centring"

Logistical Sample Id

Type: stringFormat: uuid

String UUID of LogisticalSample relevant to Dataset.

Anisotropic Diffraction

Type: boolean Default: false

Is diffraction limit analysis based on anisotropic diffraction limits? True/False

Space Group Name

Type: enum (of string)

Name of space group, determined during processing. Names may include alternative settings. Matches mmCIF item symmetry.spacegroupnameH-M (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/symmetry.spacegroupname_H-M.html).

Must be one of:

  • "P1"
  • "P 1"
  • "P-1"
  • "P -1"
  • "P2"
  • "P 1 2 1"
  • "P121"
  • "P 2"
  • "P21"
  • "P 1 21 1"
  • "P1211"
  • "P 21"
  • "C2"
  • "C 1 2 1"
  • "C121"
  • "C 2"
  • "Pm"
  • "P 1 m 1"
  • "P1m1"
  • "P m"
  • "Pc"
  • "P 1 c 1"
  • "P1c1"
  • "P c"
  • "Cm"
  • "C 1 m 1"
  • "C1m1"
  • "C m"
  • "Cc"
  • "C 1 c 1"
  • "C1c1"
  • "C c"
  • "P2/m"
  • "P 1 2/m 1"
  • "P12/m1"
  • "P 2/m"
  • "P21/m"
  • "P 1 21/m 1"
  • "P121/m1"
  • "P 21/m"
  • "C2/m"
  • "C 1 2/m 1"
  • "C12/m1"
  • "C 2/m"
  • "P2/c"
  • "P 1 2/c 1"
  • "P12/c1"
  • "P 2/c"
  • "P21/c"
  • "P 1 21/c 1"
  • "P121/c1"
  • "P 21/c"
  • "C2/c"
  • "C 1 2/c 1"
  • "C12/c1"
  • "C 2/c"
  • "P222"
  • "P 2 2 2"
  • "P2221"
  • "P 2 2 21"
  • "P2212"
  • "P 2 21 2"
  • "P2122"
  • "P 21 2 2"
  • "P21212"
  • "P 21 21 2"
  • "P21221"
  • "P 21 2 21"
  • "P22121"
  • "P 2 21 21"
  • "P212121"
  • "P 21 21 21"
  • "C2221"
  • "C 2 2 21"
  • "C222"
  • "C 2 2 2"
  • "F222"
  • "F 2 2 2"
  • "I222"
  • "I 2 2 2"
  • "I212121"
  • "I 21 21 21"
  • "Pmm2"
  • "P m m 2"
  • "Pmc21"
  • "P m c 21"
  • "Pcc2"
  • "P c c 2"
  • "Pma2"
  • "P m a 2"
  • "Pca21"
  • "P c a 21"
  • "Pnc2"
  • "P n c 2"
  • "Pmn21"
  • "P m n 21"
  • "Pba2"
  • "P b a 2"
  • "Pna21"
  • "P n a 21"
  • "Pnn2"
  • "P n n 2"
  • "Cmm2"
  • "C m m 2"
  • "Cmc21"
  • "C m c 21"
  • "Ccc2"
  • "C c c 2"
  • "Amm2"
  • "A m m 2"
  • "Abm2"
  • "A b m 2"
  • "Ama2"
  • "A m a 2"
  • "Aba2"
  • "A b a 2"
  • "Fmm2"
  • "F m m 2"
  • "Fdd2"
  • "F d d 2"
  • "Imm2"
  • "I m m 2"
  • "Iba2"
  • "I b a 2"
  • "Ima2"
  • "I m a 2"
  • "Pmmm"
  • "P 2/m 2/m 2/m"
  • "P2/m2/m2/m"
  • "P m m m"
  • "Pnnn"
  • "P 2/n 2/n 2/n"
  • "P2/n2/n2/n"
  • "P n n n"
  • "Pccm"
  • "P 2/c 2/c 2/m"
  • "P2/c2/c2/m"
  • "P c c m"
  • "Pban"
  • "P 2/b 2/a 2/n"
  • "P2/b2/a2/n"
  • "P b a n"
  • "Pmma"
  • "P 21/m 2/m 2/a"
  • "P21/m2/m2/a"
  • "P m m a"
  • "Pnna"
  • "P 2/n 21/n 2/a"
  • "P2/n21/n2/a"
  • "P n n a"
  • "Pmna"
  • "P 2/m 2/n 21/a"
  • "P2/m2/n21/a"
  • "P m n a"
  • "Pcca"
  • "P 21/c 2/c 2/a"
  • "P21/c2/c2/a"
  • "P c c a"
  • "Pbam"
  • "P 21/b 21/a 2/m"
  • "P21/b21/a2/m"
  • "P b a m"
  • "Pccn"
  • "P 21/c 21/c 2/n"
  • "P21/c21/c2/n"
  • "P c c n"
  • "Pbcm"
  • "P 2/b 21/c 21/m"
  • "P2/b21/c21/m"
  • "P b c m"
  • "Pnnm"
  • "P 21/n 21/n 2/m"
  • "P21/n21/n2/m"
  • "P n n m"
  • "Pmmn"
  • "P 21/m 21/m 2/n"
  • "P21/m21/m2/n"
  • "P m m n"
  • "Pbcn"
  • "P 21/b 2/c 21/n"
  • "P21/b2/c21/n"
  • "P b c n"
  • "Pbca"
  • "P 21/b 21/c 21/a"
  • "P21/b21/c21/a"
  • "P b c a"
  • "Pnma"
  • "P 21/n 21/m 21/a"
  • "P21/n21/m21/a"
  • "P n m a"
  • "Cmcm"
  • "C 2/m 2/c 21/m"
  • "C2/m2/c21/m"
  • "C m c m"
  • "Cmca"
  • "C 2/m 2/c 21/a"
  • "C2/m2/c21/a"
  • "C m c a"
  • "Cmmm"
  • "C 2/m 2/m 2/m"
  • "C2/m2/m2/m"
  • "C m m m"
  • "Cccm"
  • "C 2/c 2/c 2/m"
  • "C2/c2/c2/m"
  • "C c c m"
  • "Cmma"
  • "C 2/m 2/m 2/a"
  • "C2/m2/m2/a"
  • "C m m a"
  • "Ccca"
  • "C 2/c 2/c 2/a"
  • "C2/c2/c2/a"
  • "C c c a"
  • "Fmmm"
  • "F 2/m 2/m 2/m"
  • "F2/m2/m2/m"
  • "F m m m"
  • "Fddd"
  • "F 2/d 2/d 2/d"
  • "F2/d2/d2/d"
  • "F d d d"
  • "Immm"
  • "I 2/m 2/m 2/m"
  • "I2/m2/m2/m"
  • "I m m m"
  • "Ibam"
  • "I 2/b 2/a 2/m"
  • "I2/b2/a2/m"
  • "I b a m"
  • "Ibca"
  • "I 21/b 21/c 21/a"
  • "I21/b21/c21/a"
  • "I b c a"
  • "Imma"
  • "I 21/m 21/m 21/a"
  • "I21/m21/m21/a"
  • "I m m a"
  • "P4"
  • "P 4"
  • "P41"
  • "P 41"
  • "P42"
  • "P 42"
  • "P43"
  • "P 43"
  • "I4"
  • "I 4"
  • "I41"
  • "I 41"
  • "P-4"
  • "P -4"
  • "I-4"
  • "I -4"
  • "P4/m"
  • "P 4/m"
  • "P42/m"
  • "P 42/m"
  • "P4/n"
  • "P 4/n"
  • "P42/n"
  • "P 42/n"
  • "I4/m"
  • "I 4/m"
  • "I41/a"
  • "I 41/a"
  • "P422"
  • "P 4 2 2"
  • "P4212"
  • "P 4 21 2"
  • "P4122"
  • "P 41 2 2"
  • "P41212"
  • "P 41 21 2"
  • "P4222"
  • "P 42 2 2"
  • "P42212"
  • "P 42 21 2"
  • "P4322"
  • "P 43 2 2"
  • "P43212"
  • "P 43 21 2"
  • "I422"
  • "I 4 2 2"
  • "I4122"
  • "I 41 2 2"
  • "P4mm"
  • "P 4 m m"
  • "P4bm"
  • "P 4 b m"
  • "P42cm"
  • "P 42 c m"
  • "P42nm"
  • "P 42 n m"
  • "P4cc"
  • "P 4 c c"
  • "P4nc"
  • "P 4 n c"
  • "P42mc"
  • "P 42 m c"
  • "P42bc"
  • "P 42 b c"
  • "I4mm"
  • "I 4 m m"
  • "I4cm"
  • "I 4 c m"
  • "I41md"
  • "I 41 m d"
  • "I41cd"
  • "I 41 c d"
  • "P-42m"
  • "P -4 2 m"
  • "P-42c"
  • "P -4 2 c"
  • "P-421m"
  • "P -4 21 m"
  • "P-421c"
  • "P -4 21 c"
  • "P-4m2"
  • "P -4 m 2"
  • "P-4c2"
  • "P -4 c 2"
  • "P-4b2"
  • "P -4 b 2"
  • "P-4n2"
  • "P -4 n 2"
  • "I-4m2"
  • "I -4 m 2"
  • "I-4c2"
  • "I -4 c 2"
  • "I-42m"
  • "I -4 2 m"
  • "I-42d"
  • "I -4 2 d"
  • "P4/mmm"
  • "P 4/m 2/m 2/m"
  • "P4/m2/m2/m"
  • "P4/m m m"
  • "P4/mcc"
  • "P 4/m 2/c 2/c"
  • "P4/m2/c2/c"
  • "P4/m c c"
  • "P4/nbm"
  • "P 4/n 2/b 2/m"
  • "P4/n2/b2/m"
  • "P4/n b m"
  • "P4/nnc"
  • "P 4/n 2/n 2/c"
  • "P4/n2/n2/c"
  • "P4/n n c"
  • "P4/mbm"
  • "P 4/m 21/b 2/m"
  • "P4/m21/b2/m"
  • "P4/m b m"
  • "P4/mnc"
  • "P 4/m 21/n 2/c"
  • "P4/m21/n2/c"
  • "P4/m n c"
  • "P4/nmm"
  • "P 4/n 21/m 2/m"
  • "P4/n21/m2/m"
  • "P4/n m m"
  • "P4/ncc"
  • "P 4/n 2/c 2/c"
  • "P4/n2/c2/c"
  • "P4/n c c"
  • "P42/mmc"
  • "P 42/m 2/m 2/c"
  • "P42/m2/m2/c"
  • "P42/m m c"
  • "P42/mcm"
  • "P 42/m 2/c 2/m"
  • "P42/m2/c2/m"
  • "P42/m c m"
  • "P42/nbc"
  • "P 42/n 2/b 2/c"
  • "P42/n2/b2/c"
  • "P42/n b c"
  • "P42/nnm"
  • "P 42/n 2/n 2/m"
  • "P42/n2/n2/m"
  • "P42/n n m"
  • "P42/mbc"
  • "P 42/m 21/b 2/c"
  • "P42/m21/b2/c"
  • "P42/m b c"
  • "P42/mnm"
  • "P 42/m 21/n 2/m"
  • "P42/m21/n2/m"
  • "P42/m n m"
  • "P42/nmc"
  • "P 42/n 21/m 2/c"
  • "P42/n21/m2/c"
  • "P42/n m c"
  • "P42/ncm"
  • "P 42/n 21/c 2/m"
  • "P42/n21/c2/m"
  • "P42/n c m"
  • "I4/mmm"
  • "I 4/m 2/m 2/m"
  • "I4/m2/m2/m"
  • "I4/m m m"
  • "I4/mcm"
  • "I 4/m 2/c 2/m"
  • "I4/m2/c2/m"
  • "I4/m c m"
  • "I41/amd"
  • "I 41/a 2/m 2/d"
  • "I41/a2/m2/d"
  • "I41/a m d"
  • "I41/acd"
  • "I 41/a 2/c 2/d"
  • "I41/a2/c2/d"
  • "I41/a c d"
  • "P3"
  • "P 3"
  • "P31"
  • "P 31"
  • "P32"
  • "P 32"
  • "R3"
  • "H 3"
  • "H3"
  • "R 3"
  • "P-3"
  • "P -3"
  • "R-3"
  • "H -3"
  • "H-3"
  • "R -3"
  • "P312"
  • "P 3 1 2"
  • "P321"
  • "P 3 2 1"
  • "P3112"
  • "P 31 1 2"
  • "P3121"
  • "P 31 2 1"
  • "P3212"
  • "P 32 1 2"
  • "P3221"
  • "P 32 2 1"
  • "R32"
  • "H 3 2"
  • "H32"
  • "R 3 2"
  • "P3m1"
  • "P 3 m 1"
  • "P31m"
  • "P 3 1 m"
  • "P3c1"
  • "P 3 c 1"
  • "P31c"
  • "P 3 1 c"
  • "R3m"
  • "H 3 m"
  • "H3m"
  • "R 3 m"
  • "R3c"
  • "H 3 c"
  • "H3c"
  • "R 3 c"
  • "P-31m"
  • "P -3 1 2/m"
  • "P-312/m"
  • "P -3 1 m"
  • "P-31c"
  • "P -3 1 2/c"
  • "P-312/c"
  • "P -3 1 c"
  • "P-3m1"
  • "P -3 2/m 1"
  • "P-32/m1"
  • "P -3 m 1"
  • "P-3c1"
  • "P -3 2/c 1"
  • "P-32/c1"
  • "P -3 c 1"
  • "R-3m"
  • "H-3m"
  • "H -3 2/m"
  • "H-32/m"
  • "H -3 m"
  • "R -3 2/m"
  • "R-32/m"
  • "R -3 m"
  • "R-3c"
  • "H-3c"
  • "H -3 2/c"
  • "H-32/c"
  • "H -3 c"
  • "R -3 2/c"
  • "R-32/c"
  • "R -3 c"
  • "P6"
  • "P 6"
  • "P61"
  • "P 61"
  • "P65"
  • "P 65"
  • "P62"
  • "P 62"
  • "P64"
  • "P 64"
  • "P63"
  • "P 63"
  • "P-6"
  • "P -6"
  • "P6/m"
  • "P 6/m"
  • "P63/m"
  • "P 63/m"
  • "P622"
  • "P 6 2 2"
  • "P6122"
  • "P 61 2 2"
  • "P6522"
  • "P 65 2 2"
  • "P6222"
  • "P 62 2 2"
  • "P6422"
  • "P 64 2 2"
  • "P6322"
  • "P 63 2 2"
  • "P6mm"
  • "P 6 m m"
  • "P6cc"
  • "P 6 c c"
  • "P63cm"
  • "P 63 c m"
  • "P63mc"
  • "P 63 m c"
  • "P-6m2"
  • "P -6 m 2"
  • "P-6c2"
  • "P -6 c 2"
  • "P-62m"
  • "P -6 2 m"
  • "P-62c"
  • "P -6 2 c"
  • "P6/mmm"
  • "P 6/m 2/m 2/m"
  • "P6/m2/m2/m"
  • "P 6/m m m"
  • "P6/mcc"
  • "P 6/m 2/c 2/c"
  • "P6/m2/c2/c"
  • "P 6/m c c"
  • "P63/mcm"
  • "P 63/m 2/c 2/m"
  • "P63/m2/c2/m"
  • "P 63/m c m"
  • "P63/mmc"
  • "P 63/m 2/m 2/c"
  • "P63/m2/m2/c"
  • "P 63/m m c"
  • "P23"
  • "P 2 3"
  • "F23"
  • "F 2 3"
  • "I23"
  • "I 2 3"
  • "P213"
  • "P 21 3"
  • "I213"
  • "I 21 3"
  • "Pm-3"
  • "P 2/m -3"
  • "P2/m-3"
  • "P m -3"
  • "Pn-3"
  • "P 2/n -3"
  • "P2/n-3"
  • "P n -3"
  • "Fm-3"
  • "F 2/m -3"
  • "F2/m-3"
  • "F m -3"
  • "Fd-3"
  • "F 2/d -3"
  • "F2/d-3"
  • "F d -3"
  • "Im-3"
  • "I 2/m -3"
  • "I2/m-3"
  • "I m -3"
  • "Pa-3"
  • "P 21/a -3"
  • "P21/a-3"
  • "P a -3"
  • "Ia-3"
  • "I 21/a -3"
  • "I21/a-3"
  • "I a -3"
  • "P432"
  • "P 4 3 2"
  • "P4232"
  • "P 42 3 2"
  • "F432"
  • "F 4 3 2"
  • "F4132"
  • "F 41 3 2"
  • "I432"
  • "I 4 3 2"
  • "P4332"
  • "P 43 3 2"
  • "P4132"
  • "P 41 3 2"
  • "I4132"
  • "I 41 3 2"
  • "P-43m"
  • "P -4 3 m"
  • "F-43m"
  • "F -4 3 m"
  • "I-43m"
  • "I -4 3 m"
  • "P-43n"
  • "P -4 3 n"
  • "F-43c"
  • "F -4 3 c"
  • "I-43d"
  • "I -4 3 d"
  • "Pm-3m"
  • "P 4/m -3 2/m"
  • "P4/m-32/m"
  • "P m -3 m"
  • "Pn-3n"
  • "P 4/n -3 2/n"
  • "P4/n-32/n"
  • "P n -3 n"
  • "Pm-3n"
  • "P 42/m -3 2/n"
  • "P42/m-32/n"
  • "P m -3 n"
  • "Pn-3m"
  • "P 42/n -3 2/m"
  • "P42/n-32/m"
  • "P n -3 m"
  • "Fm-3m"
  • "F 4/m -3 2/m"
  • "F4/m-32/m"
  • "F m -3 m"
  • "Fm-3c"
  • "F 4/m -3 2/c"
  • "F4/m-32/c"
  • "F m -3 c"
  • "Fd-3m"
  • "F 41/d -3 2/m"
  • "F41/d-32/m"
  • "F d -3 m"
  • "Fd-3c"
  • "F 41/d -3 2/c"
  • "F41/d-32/c"
  • "F d -3 c"
  • "Im-3m"
  • "I 4/m -3 2/m"
  • "I4/m-32/m"
  • "I m -3 m"
  • "Ia-3d"
  • "I 41/a -3 2/d"
  • "I41/a-32/d"
  • "I a -3 d"

UnitCell

Type: object

Unit cell of crystal, determined during processing.

Alpha

Type: number

alpha angle (degree)

Value must be greater or equal to 0.0

Gamma

Type: number

gamma angle (degree)

Value must be greater or equal to 0.0

Operational Resolution

Type: number

Operational resolution (A) matching resolutionCutoffs.

Tensor

Type: object

Principal axes lengths (A) of ellipsoid describing reciprocal space region containing observable reflections, regardless whether all have actually been observed. Matches mmCIF items reflns.pdbxanisodiffractionlimit{1,2,3} (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.pdbxanisodiffractionlimit_1.html)

Wavelengths

Type: array of number

Wavelengths (A) at which reflections were measured

No Additional Items

Each item of this array must be:

B Iso Wilson Estimate

Type: number

estimated (isotropic) temperature factor from slope of Wilson plot, matches mmCIF item reflns.BisoWilsonestimate (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.BisoWilson_estimate.html)

Tensor

Type: object

Anisotropic B tensor, matching mmCIF items reflns.pdbxanisoBtensoreigenvalue{1,2,3} and reflns.pdbxanisoBtensoreigenvector{1,2,3}ortho[{1,2,3}] (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.pdbxanisoBtensoreigenvalue_1.html)

Same definition as diffractionLimitsEstimated

Number of Reflections

Type: integer

Total number of measured reflections, matches mmCIF item reflns.pdbxnumbermeasuredall (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.pdbxnumbermeasured_all.html)

Value must be greater or equal to 0

Number Reflections Unique

Type: integer

Total number of unique reflections, matches mmCIF item reflns.numberobs (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.number_obs.html)

Value must be greater or equal to 0

H Index Range

Type: array

low and high limit on Miller index h, matches mmCIF item reflns.limithmin (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.limithmin.html) and reflns.limithmax (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.limithmax.html)

Must contain a minimum of 2 items

Must contain a maximum of 2 items

No Additional Items

Tuple Validation

Item at 1 must be:
Item at 2 must be:

K Index Range

Type: array

low and high limit on Miller index k, matches mmCIF item reflns.limitkmin (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.limitkmin.html) and reflns.limitkmax (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.limitkmax.html)

Must contain a minimum of 2 items

Must contain a maximum of 2 items

No Additional Items

Tuple Validation

Item at 1 must be:
Item at 2 must be:

L Index Range

Type: array

low and high limit on Miller index l, matches mmCIF item reflns.limitlmin (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.limitlmin.html) and reflns.limitlmax (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.limitlmax.html)

Must contain a minimum of 2 items

Must contain a maximum of 2 items

No Additional Items

Tuple Validation

Item at 1 must be:
Item at 2 must be:

ReflectionStatistics

Type: object

Reflection statistics for all processed reflections

Resolution Limits

Type: array

lower, higher resolution limit of shell, matches mmCIF items reflnsshell.dreslow (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflnsshell.dreslow.html) and reflnsshell.dreshigh (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflnsshell.dreshigh.html)

Must contain a minimum of 2 items

Must contain a maximum of 2 items

No Additional Items

Tuple Validation

Item at 1 must be:
Item at 2 must be:

Number Observations

Type: integer

total number of observations, matches mmCIF item reflnsshell.numbermeasuredall (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflnsshell.numbermeasured_all.html)

Value must be greater or equal to 0

Number Observations Unique

Type: integer

total number of unique observations, matches mmCIF item reflnsshell.numberuniqueall (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflnsshell.numberunique_all.html)

Value must be greater or equal to 0

Number Reflections Rejected

Type: integer

Number of rejected reflections within this resolution shell, matches mmCIF item reflnsshell.pdbxrejects.html (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflnsshell.pdbx_rejects.html)

Value must be greater or equal to 0

Chi Squared

Type: number

Chi-squared statistic for reflection shell, matches mmCIF item reflnsshell.pdbxchisquared (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflnsshell.pdbxchi_squared.html)

Value must be greater or equal to 0.0

Quality Factors

Type: array

Quality factors for reflection shell,

No Additional Items

Each item of this array must be:

QualityFactor

Type: object

Reflection shell quality factor. Enumerated type with associated value
. Correspondence with mmCIF items:

Overall (mmCIF reflns category, https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Categories/reflns.html)

R(merge)                      reflns.pdbx_Rmerge_I_obs                                 https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_Rmerge_I_obs.html
R(meas)                       reflns.pdbx_Rrim_I_all                                   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_Rrim_I_all.html
R(pim)                        reflns.pdbx_Rpim_I_all                                   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_Rpim_I_all.html
I/SigI                        reflns.pdbx_netI_over_sigmaI                             https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_netI_over_sigmaI.html
CC(1/2)                       reflns.pdbx_CC_half                                      https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_CC_half.html
CC(ano)                       reflns.pdbx_CC_half_anomalous                            https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_CC_half_anomalous.html
SigAno                        reflns.pdbx_absDiff_over_sigma_anomalous                 https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_absDiff_over_sigma_anomalous.html
Completeness                  reflns.percent_possible_obs                              https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.percent_possible_obs.html
CompletenessSpherical         reflns.pdbx_percent_possible_spherical_anomalous         https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_spherical_anomalous.html
CompletenessEllipsoidal       reflns.pdbx_percent_possible_ellipsoidal_anomalous       https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_ellipsoidal_anomalous.html
Redundancy                    reflns.pdbx_redundancy                                   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_redundancy.html
CompletenessAno               reflns.pdbx_percent_possible_anomalous                   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_anomalous.html
CompletenessAnoSpherical      reflns.pdbx_percent_possible_spherical_anomalous         https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_spherical_anomalous.html
CompletenessAnoEllipsoidal    reflns.pdbx_percent_possible_ellipsoidal_anomalous       https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_ellipsoidal_anomalous.html
RedundancyAno                 reflns.pdbx_redundancy_anomalous                         https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_redundancy_anomalous.html

Resolution shell (mmCIF reflnsshell category, https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflnsshell.numberunique_all.html):

R(merge)                      reflns_shell.pdbx_Rmerge_I_obs                           https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_Rmerge_I_obs.html
R(meas)                       reflns_shell.pdbx_Rrim_I_all                             https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_Rrim_I_all.html
R(pim)                        reflns_shell.pdbx_Rpim_I_all                             https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_Rpim_I_all.html
I/SigI                        reflns_shell.meanI_over_sigI_obs                         https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.meanI_over_sigI_obs.html
CC(1/2)                       reflns_shell.pdbx_CC_half                                https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_CC_half.html
CC(ano)                       reflns_shell.pdbx_CC_half_anomalous                      https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_CC_half_anomalous.html
SigAno                        reflns_shell.pdbx_absDiff_over_sigma_anomalous           https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_absDiff_over_sigma_anomalous.html
Completeness                  reflns_shell.percent_possible_all                        https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.percent_possible_all.html
CompletenessSpherical         reflns_shell.pdbx_percent_possible_spherical_anomalous   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_spherical_anomalous.html
CompletenessEllipsoidal       reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous.html
Redundancy                    reflns_shell.pdbx_redundancy                             https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_redundancy.html
CompletenessAno               reflns_shell.pdbx_percent_possible_anomalous             https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_anomalous.html
CompletenessAnoSpherical      reflns_shell.pdbx_percent_possible_spherical_anomalous   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_spherical_anomalous.html
CompletenessAnoEllipsoidal    reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous.html
RedundancyAno                 reflns_shell.pdbx_redundancy_anomalous                   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_redundancy_anomalous.html

Completeness values are given in %, 0 <= Completeness <= 100

QualityFactorType

Type: enum (of string)

Quality factor type

Must be one of:

  • "R(merge)"
  • "R(meas)"
  • "R(pim)"
  • "I/SigI"
  • "CC(1/2)"
  • "CC(ano)"
  • "SigAno"
  • "Completeness"
  • "CompletenessSpherical"
  • "CompletenessEllipsoidal"
  • "Redundancy"
  • "CompletenessAno"
  • "CompletenessAnoSpherical"
  • "CompletenessAnoEllipsoidal"
  • "RedundancyAno"

Reflection Statistics Shells

Type: array

Reflection statistics per resolution shell

No Additional Items

Each item of this array must be:

PdbxSignalType

Type: enum (of string)

'local <I/sigmaI>', 'local wCChalf'; matches reflns.pdbxsignaltype (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.pdbxsignaltype.html). Criterion for observability, as used in mmCIF refln.pdbxsignalstatus (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/refln.pdbxsignal_status.html)

Must be one of:

  • "local "
  • "local wCC_half"

Signal Cutoff

Type: number

Limiting value for signal calculation; matches reflns.pdbxobservedsignalthreshold (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.pdbxobservedsignalthreshold.html). Cutoff for observability, as used in mmCIF refln.pdbxsignalstatus (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/refln.pdbxsignalstatus.html)

Resolution Cutoffs

Type: array

Criteria used in determination of isotropic resolution cut-off (e.g. as implemented in MRFANA, https://github.com/githubgphl/MRFANA)

No Additional Items

Each item of this array must be:

QualityFactor

Type: object

Reflection shell quality factor. Enumerated type with associated value
. Correspondence with mmCIF items:

Overall (mmCIF reflns category, https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Categories/reflns.html)

R(merge)                      reflns.pdbx_Rmerge_I_obs                                 https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_Rmerge_I_obs.html
R(meas)                       reflns.pdbx_Rrim_I_all                                   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_Rrim_I_all.html
R(pim)                        reflns.pdbx_Rpim_I_all                                   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_Rpim_I_all.html
I/SigI                        reflns.pdbx_netI_over_sigmaI                             https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_netI_over_sigmaI.html
CC(1/2)                       reflns.pdbx_CC_half                                      https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_CC_half.html
CC(ano)                       reflns.pdbx_CC_half_anomalous                            https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_CC_half_anomalous.html
SigAno                        reflns.pdbx_absDiff_over_sigma_anomalous                 https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_absDiff_over_sigma_anomalous.html
Completeness                  reflns.percent_possible_obs                              https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.percent_possible_obs.html
CompletenessSpherical         reflns.pdbx_percent_possible_spherical_anomalous         https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_spherical_anomalous.html
CompletenessEllipsoidal       reflns.pdbx_percent_possible_ellipsoidal_anomalous       https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_ellipsoidal_anomalous.html
Redundancy                    reflns.pdbx_redundancy                                   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_redundancy.html
CompletenessAno               reflns.pdbx_percent_possible_anomalous                   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_anomalous.html
CompletenessAnoSpherical      reflns.pdbx_percent_possible_spherical_anomalous         https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_spherical_anomalous.html
CompletenessAnoEllipsoidal    reflns.pdbx_percent_possible_ellipsoidal_anomalous       https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_ellipsoidal_anomalous.html
RedundancyAno                 reflns.pdbx_redundancy_anomalous                         https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_redundancy_anomalous.html

Resolution shell (mmCIF reflnsshell category, https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflnsshell.numberunique_all.html):

R(merge)                      reflns_shell.pdbx_Rmerge_I_obs                           https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_Rmerge_I_obs.html
R(meas)                       reflns_shell.pdbx_Rrim_I_all                             https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_Rrim_I_all.html
R(pim)                        reflns_shell.pdbx_Rpim_I_all                             https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_Rpim_I_all.html
I/SigI                        reflns_shell.meanI_over_sigI_obs                         https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.meanI_over_sigI_obs.html
CC(1/2)                       reflns_shell.pdbx_CC_half                                https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_CC_half.html
CC(ano)                       reflns_shell.pdbx_CC_half_anomalous                      https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_CC_half_anomalous.html
SigAno                        reflns_shell.pdbx_absDiff_over_sigma_anomalous           https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_absDiff_over_sigma_anomalous.html
Completeness                  reflns_shell.percent_possible_all                        https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.percent_possible_all.html
CompletenessSpherical         reflns_shell.pdbx_percent_possible_spherical_anomalous   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_spherical_anomalous.html
CompletenessEllipsoidal       reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous.html
Redundancy                    reflns_shell.pdbx_redundancy                             https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_redundancy.html
CompletenessAno               reflns_shell.pdbx_percent_possible_anomalous             https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_anomalous.html
CompletenessAnoSpherical      reflns_shell.pdbx_percent_possible_spherical_anomalous   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_spherical_anomalous.html
CompletenessAnoEllipsoidal    reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous.html
RedundancyAno                 reflns_shell.pdbx_redundancy_anomalous                   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_redundancy_anomalous.html

Completeness values are given in %, 0 <= Completeness <= 100

Same definition as QualityFactor

ReflectionBinningMode

Type: enum (of string)

Binning mode for definition of resolution shells

Must be one of:

  • "equalVolume"
  • "equalNumber"
  • "dstarEquidistant"
  • "dstar2Equidistant"

Number Bins

Type: integer

Number of bins

Value must be strictly greater than 0

Reflections Per Bin

Type: integer

Number of reflections per bin

Value must be strictly greater than 0

Reflections Per Bin Per Sweep

Type: integer

Number of reflections per bin per sweep (in multi-sweep experiment)

Value must be strictly greater than 0

Resolution Rings Detected

Type: array of array

Resolution rings detected as originating from ice, powder diffraction etc.; given as a pair of floats (A) with decreasing value, i.e. low- and high-resolution limits

No Additional Items

Each item of this array must be:

ReflectionFileType

Type: enum (of string)

Type of file

Must be one of:

  • "scaled and merged MTZ"
  • "scaled and unmerged MTZ"
  • "unmerged MTZ"
  • "XDS INTEGRATE.HKL; unmerged (https://xds.mr.mpg.de/html_doc/xds_files.html#INTEGRATE.HKL)"
  • "XDS XDS_ASCII.HKL; scaled and unmerged (https://xds.mr.mpg.de/html_doc/xds_files.html#XDS_ASCII.HKL)"

Path

Type: string

Path to directory containing reflection set file (defined by filename).

Type: array
No Additional Items

Each item of this array must be:

RawReflectionSet

Type: object

Set of processed reflections, possibly merged or scaled, as might be stored within a MTZ or mmCIF reflection file

Version

Type: const

MXLIMS version for current model

Specific value: "0.5.0"

Namespaced Extensions

Type: array

List of extensions to metadata, each defined in a NamespacedExtension schema

No Additional Items

Each item of this array must be:

Namespaced Extension

Type: object

JSON schema for extending MxlimsData. To be subclassed

Extensions

Type: object

Keyword-value dictionary string:Any of extensions. Use is accepted but discouraged

SourceId

Type: stringFormat: uuid

String UUID of Job that created this Dataset.

Derived From Id

Type: stringFormat: uuid

String UUID of Dataset from which this Dataset was derived. Used for modified Datasets without a 'source' link, e.g. when removing images from a sweep before processing.

Role

Type: string

Role of Dataset relative to the source Job. Intended for filtering of Datasets


Examples:

"Result"
"Intermediate"
"Characterisation"
"Centring"

Logistical Sample Id

Type: stringFormat: uuid

String UUID of LogisticalSample relevant to Dataset.

Anisotropic Diffraction

Type: boolean Default: false

Is diffraction limit analysis based on anisotropic diffraction limits? True/False

Space Group Name

Type: enum (of string)

Name of space group, determined during processing. Names may include alternative settings. Matches mmCIF item symmetry.spacegroupnameH-M (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/symmetry.spacegroupname_H-M.html).

Must be one of:

  • "P1"
  • "P 1"
  • "P-1"
  • "P -1"
  • "P2"
  • "P 1 2 1"
  • "P121"
  • "P 2"
  • "P21"
  • "P 1 21 1"
  • "P1211"
  • "P 21"
  • "C2"
  • "C 1 2 1"
  • "C121"
  • "C 2"
  • "Pm"
  • "P 1 m 1"
  • "P1m1"
  • "P m"
  • "Pc"
  • "P 1 c 1"
  • "P1c1"
  • "P c"
  • "Cm"
  • "C 1 m 1"
  • "C1m1"
  • "C m"
  • "Cc"
  • "C 1 c 1"
  • "C1c1"
  • "C c"
  • "P2/m"
  • "P 1 2/m 1"
  • "P12/m1"
  • "P 2/m"
  • "P21/m"
  • "P 1 21/m 1"
  • "P121/m1"
  • "P 21/m"
  • "C2/m"
  • "C 1 2/m 1"
  • "C12/m1"
  • "C 2/m"
  • "P2/c"
  • "P 1 2/c 1"
  • "P12/c1"
  • "P 2/c"
  • "P21/c"
  • "P 1 21/c 1"
  • "P121/c1"
  • "P 21/c"
  • "C2/c"
  • "C 1 2/c 1"
  • "C12/c1"
  • "C 2/c"
  • "P222"
  • "P 2 2 2"
  • "P2221"
  • "P 2 2 21"
  • "P2212"
  • "P 2 21 2"
  • "P2122"
  • "P 21 2 2"
  • "P21212"
  • "P 21 21 2"
  • "P21221"
  • "P 21 2 21"
  • "P22121"
  • "P 2 21 21"
  • "P212121"
  • "P 21 21 21"
  • "C2221"
  • "C 2 2 21"
  • "C222"
  • "C 2 2 2"
  • "F222"
  • "F 2 2 2"
  • "I222"
  • "I 2 2 2"
  • "I212121"
  • "I 21 21 21"
  • "Pmm2"
  • "P m m 2"
  • "Pmc21"
  • "P m c 21"
  • "Pcc2"
  • "P c c 2"
  • "Pma2"
  • "P m a 2"
  • "Pca21"
  • "P c a 21"
  • "Pnc2"
  • "P n c 2"
  • "Pmn21"
  • "P m n 21"
  • "Pba2"
  • "P b a 2"
  • "Pna21"
  • "P n a 21"
  • "Pnn2"
  • "P n n 2"
  • "Cmm2"
  • "C m m 2"
  • "Cmc21"
  • "C m c 21"
  • "Ccc2"
  • "C c c 2"
  • "Amm2"
  • "A m m 2"
  • "Abm2"
  • "A b m 2"
  • "Ama2"
  • "A m a 2"
  • "Aba2"
  • "A b a 2"
  • "Fmm2"
  • "F m m 2"
  • "Fdd2"
  • "F d d 2"
  • "Imm2"
  • "I m m 2"
  • "Iba2"
  • "I b a 2"
  • "Ima2"
  • "I m a 2"
  • "Pmmm"
  • "P 2/m 2/m 2/m"
  • "P2/m2/m2/m"
  • "P m m m"
  • "Pnnn"
  • "P 2/n 2/n 2/n"
  • "P2/n2/n2/n"
  • "P n n n"
  • "Pccm"
  • "P 2/c 2/c 2/m"
  • "P2/c2/c2/m"
  • "P c c m"
  • "Pban"
  • "P 2/b 2/a 2/n"
  • "P2/b2/a2/n"
  • "P b a n"
  • "Pmma"
  • "P 21/m 2/m 2/a"
  • "P21/m2/m2/a"
  • "P m m a"
  • "Pnna"
  • "P 2/n 21/n 2/a"
  • "P2/n21/n2/a"
  • "P n n a"
  • "Pmna"
  • "P 2/m 2/n 21/a"
  • "P2/m2/n21/a"
  • "P m n a"
  • "Pcca"
  • "P 21/c 2/c 2/a"
  • "P21/c2/c2/a"
  • "P c c a"
  • "Pbam"
  • "P 21/b 21/a 2/m"
  • "P21/b21/a2/m"
  • "P b a m"
  • "Pccn"
  • "P 21/c 21/c 2/n"
  • "P21/c21/c2/n"
  • "P c c n"
  • "Pbcm"
  • "P 2/b 21/c 21/m"
  • "P2/b21/c21/m"
  • "P b c m"
  • "Pnnm"
  • "P 21/n 21/n 2/m"
  • "P21/n21/n2/m"
  • "P n n m"
  • "Pmmn"
  • "P 21/m 21/m 2/n"
  • "P21/m21/m2/n"
  • "P m m n"
  • "Pbcn"
  • "P 21/b 2/c 21/n"
  • "P21/b2/c21/n"
  • "P b c n"
  • "Pbca"
  • "P 21/b 21/c 21/a"
  • "P21/b21/c21/a"
  • "P b c a"
  • "Pnma"
  • "P 21/n 21/m 21/a"
  • "P21/n21/m21/a"
  • "P n m a"
  • "Cmcm"
  • "C 2/m 2/c 21/m"
  • "C2/m2/c21/m"
  • "C m c m"
  • "Cmca"
  • "C 2/m 2/c 21/a"
  • "C2/m2/c21/a"
  • "C m c a"
  • "Cmmm"
  • "C 2/m 2/m 2/m"
  • "C2/m2/m2/m"
  • "C m m m"
  • "Cccm"
  • "C 2/c 2/c 2/m"
  • "C2/c2/c2/m"
  • "C c c m"
  • "Cmma"
  • "C 2/m 2/m 2/a"
  • "C2/m2/m2/a"
  • "C m m a"
  • "Ccca"
  • "C 2/c 2/c 2/a"
  • "C2/c2/c2/a"
  • "C c c a"
  • "Fmmm"
  • "F 2/m 2/m 2/m"
  • "F2/m2/m2/m"
  • "F m m m"
  • "Fddd"
  • "F 2/d 2/d 2/d"
  • "F2/d2/d2/d"
  • "F d d d"
  • "Immm"
  • "I 2/m 2/m 2/m"
  • "I2/m2/m2/m"
  • "I m m m"
  • "Ibam"
  • "I 2/b 2/a 2/m"
  • "I2/b2/a2/m"
  • "I b a m"
  • "Ibca"
  • "I 21/b 21/c 21/a"
  • "I21/b21/c21/a"
  • "I b c a"
  • "Imma"
  • "I 21/m 21/m 21/a"
  • "I21/m21/m21/a"
  • "I m m a"
  • "P4"
  • "P 4"
  • "P41"
  • "P 41"
  • "P42"
  • "P 42"
  • "P43"
  • "P 43"
  • "I4"
  • "I 4"
  • "I41"
  • "I 41"
  • "P-4"
  • "P -4"
  • "I-4"
  • "I -4"
  • "P4/m"
  • "P 4/m"
  • "P42/m"
  • "P 42/m"
  • "P4/n"
  • "P 4/n"
  • "P42/n"
  • "P 42/n"
  • "I4/m"
  • "I 4/m"
  • "I41/a"
  • "I 41/a"
  • "P422"
  • "P 4 2 2"
  • "P4212"
  • "P 4 21 2"
  • "P4122"
  • "P 41 2 2"
  • "P41212"
  • "P 41 21 2"
  • "P4222"
  • "P 42 2 2"
  • "P42212"
  • "P 42 21 2"
  • "P4322"
  • "P 43 2 2"
  • "P43212"
  • "P 43 21 2"
  • "I422"
  • "I 4 2 2"
  • "I4122"
  • "I 41 2 2"
  • "P4mm"
  • "P 4 m m"
  • "P4bm"
  • "P 4 b m"
  • "P42cm"
  • "P 42 c m"
  • "P42nm"
  • "P 42 n m"
  • "P4cc"
  • "P 4 c c"
  • "P4nc"
  • "P 4 n c"
  • "P42mc"
  • "P 42 m c"
  • "P42bc"
  • "P 42 b c"
  • "I4mm"
  • "I 4 m m"
  • "I4cm"
  • "I 4 c m"
  • "I41md"
  • "I 41 m d"
  • "I41cd"
  • "I 41 c d"
  • "P-42m"
  • "P -4 2 m"
  • "P-42c"
  • "P -4 2 c"
  • "P-421m"
  • "P -4 21 m"
  • "P-421c"
  • "P -4 21 c"
  • "P-4m2"
  • "P -4 m 2"
  • "P-4c2"
  • "P -4 c 2"
  • "P-4b2"
  • "P -4 b 2"
  • "P-4n2"
  • "P -4 n 2"
  • "I-4m2"
  • "I -4 m 2"
  • "I-4c2"
  • "I -4 c 2"
  • "I-42m"
  • "I -4 2 m"
  • "I-42d"
  • "I -4 2 d"
  • "P4/mmm"
  • "P 4/m 2/m 2/m"
  • "P4/m2/m2/m"
  • "P4/m m m"
  • "P4/mcc"
  • "P 4/m 2/c 2/c"
  • "P4/m2/c2/c"
  • "P4/m c c"
  • "P4/nbm"
  • "P 4/n 2/b 2/m"
  • "P4/n2/b2/m"
  • "P4/n b m"
  • "P4/nnc"
  • "P 4/n 2/n 2/c"
  • "P4/n2/n2/c"
  • "P4/n n c"
  • "P4/mbm"
  • "P 4/m 21/b 2/m"
  • "P4/m21/b2/m"
  • "P4/m b m"
  • "P4/mnc"
  • "P 4/m 21/n 2/c"
  • "P4/m21/n2/c"
  • "P4/m n c"
  • "P4/nmm"
  • "P 4/n 21/m 2/m"
  • "P4/n21/m2/m"
  • "P4/n m m"
  • "P4/ncc"
  • "P 4/n 2/c 2/c"
  • "P4/n2/c2/c"
  • "P4/n c c"
  • "P42/mmc"
  • "P 42/m 2/m 2/c"
  • "P42/m2/m2/c"
  • "P42/m m c"
  • "P42/mcm"
  • "P 42/m 2/c 2/m"
  • "P42/m2/c2/m"
  • "P42/m c m"
  • "P42/nbc"
  • "P 42/n 2/b 2/c"
  • "P42/n2/b2/c"
  • "P42/n b c"
  • "P42/nnm"
  • "P 42/n 2/n 2/m"
  • "P42/n2/n2/m"
  • "P42/n n m"
  • "P42/mbc"
  • "P 42/m 21/b 2/c"
  • "P42/m21/b2/c"
  • "P42/m b c"
  • "P42/mnm"
  • "P 42/m 21/n 2/m"
  • "P42/m21/n2/m"
  • "P42/m n m"
  • "P42/nmc"
  • "P 42/n 21/m 2/c"
  • "P42/n21/m2/c"
  • "P42/n m c"
  • "P42/ncm"
  • "P 42/n 21/c 2/m"
  • "P42/n21/c2/m"
  • "P42/n c m"
  • "I4/mmm"
  • "I 4/m 2/m 2/m"
  • "I4/m2/m2/m"
  • "I4/m m m"
  • "I4/mcm"
  • "I 4/m 2/c 2/m"
  • "I4/m2/c2/m"
  • "I4/m c m"
  • "I41/amd"
  • "I 41/a 2/m 2/d"
  • "I41/a2/m2/d"
  • "I41/a m d"
  • "I41/acd"
  • "I 41/a 2/c 2/d"
  • "I41/a2/c2/d"
  • "I41/a c d"
  • "P3"
  • "P 3"
  • "P31"
  • "P 31"
  • "P32"
  • "P 32"
  • "R3"
  • "H 3"
  • "H3"
  • "R 3"
  • "P-3"
  • "P -3"
  • "R-3"
  • "H -3"
  • "H-3"
  • "R -3"
  • "P312"
  • "P 3 1 2"
  • "P321"
  • "P 3 2 1"
  • "P3112"
  • "P 31 1 2"
  • "P3121"
  • "P 31 2 1"
  • "P3212"
  • "P 32 1 2"
  • "P3221"
  • "P 32 2 1"
  • "R32"
  • "H 3 2"
  • "H32"
  • "R 3 2"
  • "P3m1"
  • "P 3 m 1"
  • "P31m"
  • "P 3 1 m"
  • "P3c1"
  • "P 3 c 1"
  • "P31c"
  • "P 3 1 c"
  • "R3m"
  • "H 3 m"
  • "H3m"
  • "R 3 m"
  • "R3c"
  • "H 3 c"
  • "H3c"
  • "R 3 c"
  • "P-31m"
  • "P -3 1 2/m"
  • "P-312/m"
  • "P -3 1 m"
  • "P-31c"
  • "P -3 1 2/c"
  • "P-312/c"
  • "P -3 1 c"
  • "P-3m1"
  • "P -3 2/m 1"
  • "P-32/m1"
  • "P -3 m 1"
  • "P-3c1"
  • "P -3 2/c 1"
  • "P-32/c1"
  • "P -3 c 1"
  • "R-3m"
  • "H-3m"
  • "H -3 2/m"
  • "H-32/m"
  • "H -3 m"
  • "R -3 2/m"
  • "R-32/m"
  • "R -3 m"
  • "R-3c"
  • "H-3c"
  • "H -3 2/c"
  • "H-32/c"
  • "H -3 c"
  • "R -3 2/c"
  • "R-32/c"
  • "R -3 c"
  • "P6"
  • "P 6"
  • "P61"
  • "P 61"
  • "P65"
  • "P 65"
  • "P62"
  • "P 62"
  • "P64"
  • "P 64"
  • "P63"
  • "P 63"
  • "P-6"
  • "P -6"
  • "P6/m"
  • "P 6/m"
  • "P63/m"
  • "P 63/m"
  • "P622"
  • "P 6 2 2"
  • "P6122"
  • "P 61 2 2"
  • "P6522"
  • "P 65 2 2"
  • "P6222"
  • "P 62 2 2"
  • "P6422"
  • "P 64 2 2"
  • "P6322"
  • "P 63 2 2"
  • "P6mm"
  • "P 6 m m"
  • "P6cc"
  • "P 6 c c"
  • "P63cm"
  • "P 63 c m"
  • "P63mc"
  • "P 63 m c"
  • "P-6m2"
  • "P -6 m 2"
  • "P-6c2"
  • "P -6 c 2"
  • "P-62m"
  • "P -6 2 m"
  • "P-62c"
  • "P -6 2 c"
  • "P6/mmm"
  • "P 6/m 2/m 2/m"
  • "P6/m2/m2/m"
  • "P 6/m m m"
  • "P6/mcc"
  • "P 6/m 2/c 2/c"
  • "P6/m2/c2/c"
  • "P 6/m c c"
  • "P63/mcm"
  • "P 63/m 2/c 2/m"
  • "P63/m2/c2/m"
  • "P 63/m c m"
  • "P63/mmc"
  • "P 63/m 2/m 2/c"
  • "P63/m2/m2/c"
  • "P 63/m m c"
  • "P23"
  • "P 2 3"
  • "F23"
  • "F 2 3"
  • "I23"
  • "I 2 3"
  • "P213"
  • "P 21 3"
  • "I213"
  • "I 21 3"
  • "Pm-3"
  • "P 2/m -3"
  • "P2/m-3"
  • "P m -3"
  • "Pn-3"
  • "P 2/n -3"
  • "P2/n-3"
  • "P n -3"
  • "Fm-3"
  • "F 2/m -3"
  • "F2/m-3"
  • "F m -3"
  • "Fd-3"
  • "F 2/d -3"
  • "F2/d-3"
  • "F d -3"
  • "Im-3"
  • "I 2/m -3"
  • "I2/m-3"
  • "I m -3"
  • "Pa-3"
  • "P 21/a -3"
  • "P21/a-3"
  • "P a -3"
  • "Ia-3"
  • "I 21/a -3"
  • "I21/a-3"
  • "I a -3"
  • "P432"
  • "P 4 3 2"
  • "P4232"
  • "P 42 3 2"
  • "F432"
  • "F 4 3 2"
  • "F4132"
  • "F 41 3 2"
  • "I432"
  • "I 4 3 2"
  • "P4332"
  • "P 43 3 2"
  • "P4132"
  • "P 41 3 2"
  • "I4132"
  • "I 41 3 2"
  • "P-43m"
  • "P -4 3 m"
  • "F-43m"
  • "F -4 3 m"
  • "I-43m"
  • "I -4 3 m"
  • "P-43n"
  • "P -4 3 n"
  • "F-43c"
  • "F -4 3 c"
  • "I-43d"
  • "I -4 3 d"
  • "Pm-3m"
  • "P 4/m -3 2/m"
  • "P4/m-32/m"
  • "P m -3 m"
  • "Pn-3n"
  • "P 4/n -3 2/n"
  • "P4/n-32/n"
  • "P n -3 n"
  • "Pm-3n"
  • "P 42/m -3 2/n"
  • "P42/m-32/n"
  • "P m -3 n"
  • "Pn-3m"
  • "P 42/n -3 2/m"
  • "P42/n-32/m"
  • "P n -3 m"
  • "Fm-3m"
  • "F 4/m -3 2/m"
  • "F4/m-32/m"
  • "F m -3 m"
  • "Fm-3c"
  • "F 4/m -3 2/c"
  • "F4/m-32/c"
  • "F m -3 c"
  • "Fd-3m"
  • "F 41/d -3 2/m"
  • "F41/d-32/m"
  • "F d -3 m"
  • "Fd-3c"
  • "F 41/d -3 2/c"
  • "F41/d-32/c"
  • "F d -3 c"
  • "Im-3m"
  • "I 4/m -3 2/m"
  • "I4/m-32/m"
  • "I m -3 m"
  • "Ia-3d"
  • "I 41/a -3 2/d"
  • "I41/a-32/d"
  • "I a -3 d"

UnitCell

Type: object

Unit cell of crystal, determined during processing.

Alpha

Type: number

alpha angle (degree)

Value must be greater or equal to 0.0

Gamma

Type: number

gamma angle (degree)

Value must be greater or equal to 0.0

Operational Resolution

Type: number

Operational resolution (A) matching resolutionCutoffs.

Tensor

Type: object

Principal axes lengths (A) of ellipsoid describing reciprocal space region containing observable reflections, regardless whether all have actually been observed. Matches mmCIF items reflns.pdbxanisodiffractionlimit{1,2,3} (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.pdbxanisodiffractionlimit_1.html)

Wavelengths

Type: array of number

Wavelengths (A) at which reflections were measured

No Additional Items

Each item of this array must be:

B Iso Wilson Estimate

Type: number

estimated (isotropic) temperature factor from slope of Wilson plot, matches mmCIF item reflns.BisoWilsonestimate (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.BisoWilson_estimate.html)

Tensor

Type: object

Anisotropic B tensor, matching mmCIF items reflns.pdbxanisoBtensoreigenvalue{1,2,3} and reflns.pdbxanisoBtensoreigenvector{1,2,3}ortho[{1,2,3}] (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.pdbxanisoBtensoreigenvalue_1.html)

Same definition as diffractionLimitsEstimated

Number of Reflections

Type: integer

Total number of measured reflections, matches mmCIF item reflns.pdbxnumbermeasuredall (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.pdbxnumbermeasured_all.html)

Value must be greater or equal to 0

Number Reflections Unique

Type: integer

Total number of unique reflections, matches mmCIF item reflns.numberobs (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.number_obs.html)

Value must be greater or equal to 0

H Index Range

Type: array

low and high limit on Miller index h, matches mmCIF item reflns.limithmin (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.limithmin.html) and reflns.limithmax (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.limithmax.html)

Must contain a minimum of 2 items

Must contain a maximum of 2 items

No Additional Items

Tuple Validation

Item at 1 must be:
Item at 2 must be:

K Index Range

Type: array

low and high limit on Miller index k, matches mmCIF item reflns.limitkmin (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.limitkmin.html) and reflns.limitkmax (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.limitkmax.html)

Must contain a minimum of 2 items

Must contain a maximum of 2 items

No Additional Items

Tuple Validation

Item at 1 must be:
Item at 2 must be:

L Index Range

Type: array

low and high limit on Miller index l, matches mmCIF item reflns.limitlmin (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.limitlmin.html) and reflns.limitlmax (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.limitlmax.html)

Must contain a minimum of 2 items

Must contain a maximum of 2 items

No Additional Items

Tuple Validation

Item at 1 must be:
Item at 2 must be:

ReflectionStatistics

Type: object

Reflection statistics for all processed reflections

Resolution Limits

Type: array

lower, higher resolution limit of shell, matches mmCIF items reflnsshell.dreslow (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflnsshell.dreslow.html) and reflnsshell.dreshigh (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflnsshell.dreshigh.html)

Must contain a minimum of 2 items

Must contain a maximum of 2 items

No Additional Items

Tuple Validation

Item at 1 must be:
Item at 2 must be:

Number Observations

Type: integer

total number of observations, matches mmCIF item reflnsshell.numbermeasuredall (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflnsshell.numbermeasured_all.html)

Value must be greater or equal to 0

Number Observations Unique

Type: integer

total number of unique observations, matches mmCIF item reflnsshell.numberuniqueall (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflnsshell.numberunique_all.html)

Value must be greater or equal to 0

Number Reflections Rejected

Type: integer

Number of rejected reflections within this resolution shell, matches mmCIF item reflnsshell.pdbxrejects.html (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflnsshell.pdbx_rejects.html)

Value must be greater or equal to 0

Chi Squared

Type: number

Chi-squared statistic for reflection shell, matches mmCIF item reflnsshell.pdbxchisquared (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflnsshell.pdbxchi_squared.html)

Value must be greater or equal to 0.0

Quality Factors

Type: array

Quality factors for reflection shell,

No Additional Items

Each item of this array must be:

QualityFactor

Type: object

Reflection shell quality factor. Enumerated type with associated value
. Correspondence with mmCIF items:

Overall (mmCIF reflns category, https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Categories/reflns.html)

R(merge)                      reflns.pdbx_Rmerge_I_obs                                 https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_Rmerge_I_obs.html
R(meas)                       reflns.pdbx_Rrim_I_all                                   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_Rrim_I_all.html
R(pim)                        reflns.pdbx_Rpim_I_all                                   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_Rpim_I_all.html
I/SigI                        reflns.pdbx_netI_over_sigmaI                             https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_netI_over_sigmaI.html
CC(1/2)                       reflns.pdbx_CC_half                                      https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_CC_half.html
CC(ano)                       reflns.pdbx_CC_half_anomalous                            https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_CC_half_anomalous.html
SigAno                        reflns.pdbx_absDiff_over_sigma_anomalous                 https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_absDiff_over_sigma_anomalous.html
Completeness                  reflns.percent_possible_obs                              https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.percent_possible_obs.html
CompletenessSpherical         reflns.pdbx_percent_possible_spherical_anomalous         https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_spherical_anomalous.html
CompletenessEllipsoidal       reflns.pdbx_percent_possible_ellipsoidal_anomalous       https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_ellipsoidal_anomalous.html
Redundancy                    reflns.pdbx_redundancy                                   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_redundancy.html
CompletenessAno               reflns.pdbx_percent_possible_anomalous                   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_anomalous.html
CompletenessAnoSpherical      reflns.pdbx_percent_possible_spherical_anomalous         https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_spherical_anomalous.html
CompletenessAnoEllipsoidal    reflns.pdbx_percent_possible_ellipsoidal_anomalous       https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_ellipsoidal_anomalous.html
RedundancyAno                 reflns.pdbx_redundancy_anomalous                         https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_redundancy_anomalous.html

Resolution shell (mmCIF reflnsshell category, https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflnsshell.numberunique_all.html):

R(merge)                      reflns_shell.pdbx_Rmerge_I_obs                           https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_Rmerge_I_obs.html
R(meas)                       reflns_shell.pdbx_Rrim_I_all                             https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_Rrim_I_all.html
R(pim)                        reflns_shell.pdbx_Rpim_I_all                             https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_Rpim_I_all.html
I/SigI                        reflns_shell.meanI_over_sigI_obs                         https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.meanI_over_sigI_obs.html
CC(1/2)                       reflns_shell.pdbx_CC_half                                https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_CC_half.html
CC(ano)                       reflns_shell.pdbx_CC_half_anomalous                      https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_CC_half_anomalous.html
SigAno                        reflns_shell.pdbx_absDiff_over_sigma_anomalous           https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_absDiff_over_sigma_anomalous.html
Completeness                  reflns_shell.percent_possible_all                        https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.percent_possible_all.html
CompletenessSpherical         reflns_shell.pdbx_percent_possible_spherical_anomalous   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_spherical_anomalous.html
CompletenessEllipsoidal       reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous.html
Redundancy                    reflns_shell.pdbx_redundancy                             https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_redundancy.html
CompletenessAno               reflns_shell.pdbx_percent_possible_anomalous             https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_anomalous.html
CompletenessAnoSpherical      reflns_shell.pdbx_percent_possible_spherical_anomalous   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_spherical_anomalous.html
CompletenessAnoEllipsoidal    reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous.html
RedundancyAno                 reflns_shell.pdbx_redundancy_anomalous                   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_redundancy_anomalous.html

Completeness values are given in %, 0 <= Completeness <= 100

QualityFactorType

Type: enum (of string)

Quality factor type

Must be one of:

  • "R(merge)"
  • "R(meas)"
  • "R(pim)"
  • "I/SigI"
  • "CC(1/2)"
  • "CC(ano)"
  • "SigAno"
  • "Completeness"
  • "CompletenessSpherical"
  • "CompletenessEllipsoidal"
  • "Redundancy"
  • "CompletenessAno"
  • "CompletenessAnoSpherical"
  • "CompletenessAnoEllipsoidal"
  • "RedundancyAno"

Reflection Statistics Shells

Type: array

Reflection statistics per resolution shell

No Additional Items

Each item of this array must be:

PdbxSignalType

Type: enum (of string)

'local <I/sigmaI>', 'local wCChalf'; matches reflns.pdbxsignaltype (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.pdbxsignaltype.html). Criterion for observability, as used in mmCIF refln.pdbxsignalstatus (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/refln.pdbxsignal_status.html)

Must be one of:

  • "local "
  • "local wCC_half"

Signal Cutoff

Type: number

Limiting value for signal calculation; matches reflns.pdbxobservedsignalthreshold (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.pdbxobservedsignalthreshold.html). Cutoff for observability, as used in mmCIF refln.pdbxsignalstatus (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/refln.pdbxsignalstatus.html)

Resolution Cutoffs

Type: array

Criteria used in determination of isotropic resolution cut-off (e.g. as implemented in MRFANA, https://github.com/githubgphl/MRFANA)

No Additional Items

Each item of this array must be:

QualityFactor

Type: object

Reflection shell quality factor. Enumerated type with associated value
. Correspondence with mmCIF items:

Overall (mmCIF reflns category, https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Categories/reflns.html)

R(merge)                      reflns.pdbx_Rmerge_I_obs                                 https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_Rmerge_I_obs.html
R(meas)                       reflns.pdbx_Rrim_I_all                                   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_Rrim_I_all.html
R(pim)                        reflns.pdbx_Rpim_I_all                                   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_Rpim_I_all.html
I/SigI                        reflns.pdbx_netI_over_sigmaI                             https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_netI_over_sigmaI.html
CC(1/2)                       reflns.pdbx_CC_half                                      https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_CC_half.html
CC(ano)                       reflns.pdbx_CC_half_anomalous                            https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_CC_half_anomalous.html
SigAno                        reflns.pdbx_absDiff_over_sigma_anomalous                 https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_absDiff_over_sigma_anomalous.html
Completeness                  reflns.percent_possible_obs                              https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.percent_possible_obs.html
CompletenessSpherical         reflns.pdbx_percent_possible_spherical_anomalous         https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_spherical_anomalous.html
CompletenessEllipsoidal       reflns.pdbx_percent_possible_ellipsoidal_anomalous       https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_ellipsoidal_anomalous.html
Redundancy                    reflns.pdbx_redundancy                                   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_redundancy.html
CompletenessAno               reflns.pdbx_percent_possible_anomalous                   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_anomalous.html
CompletenessAnoSpherical      reflns.pdbx_percent_possible_spherical_anomalous         https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_spherical_anomalous.html
CompletenessAnoEllipsoidal    reflns.pdbx_percent_possible_ellipsoidal_anomalous       https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_ellipsoidal_anomalous.html
RedundancyAno                 reflns.pdbx_redundancy_anomalous                         https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_redundancy_anomalous.html

Resolution shell (mmCIF reflnsshell category, https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflnsshell.numberunique_all.html):

R(merge)                      reflns_shell.pdbx_Rmerge_I_obs                           https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_Rmerge_I_obs.html
R(meas)                       reflns_shell.pdbx_Rrim_I_all                             https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_Rrim_I_all.html
R(pim)                        reflns_shell.pdbx_Rpim_I_all                             https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_Rpim_I_all.html
I/SigI                        reflns_shell.meanI_over_sigI_obs                         https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.meanI_over_sigI_obs.html
CC(1/2)                       reflns_shell.pdbx_CC_half                                https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_CC_half.html
CC(ano)                       reflns_shell.pdbx_CC_half_anomalous                      https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_CC_half_anomalous.html
SigAno                        reflns_shell.pdbx_absDiff_over_sigma_anomalous           https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_absDiff_over_sigma_anomalous.html
Completeness                  reflns_shell.percent_possible_all                        https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.percent_possible_all.html
CompletenessSpherical         reflns_shell.pdbx_percent_possible_spherical_anomalous   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_spherical_anomalous.html
CompletenessEllipsoidal       reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous.html
Redundancy                    reflns_shell.pdbx_redundancy                             https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_redundancy.html
CompletenessAno               reflns_shell.pdbx_percent_possible_anomalous             https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_anomalous.html
CompletenessAnoSpherical      reflns_shell.pdbx_percent_possible_spherical_anomalous   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_spherical_anomalous.html
CompletenessAnoEllipsoidal    reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous.html
RedundancyAno                 reflns_shell.pdbx_redundancy_anomalous                   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_redundancy_anomalous.html

Completeness values are given in %, 0 <= Completeness <= 100

Same definition as QualityFactor

ReflectionBinningMode

Type: enum (of string)

Binning mode for definition of resolution shells

Must be one of:

  • "equalVolume"
  • "equalNumber"
  • "dstarEquidistant"
  • "dstar2Equidistant"

Number Bins

Type: integer

Number of bins

Value must be strictly greater than 0

Reflections Per Bin

Type: integer

Number of reflections per bin

Value must be strictly greater than 0

Reflections Per Bin Per Sweep

Type: integer

Number of reflections per bin per sweep (in multi-sweep experiment)

Value must be strictly greater than 0

Resolution Rings Detected

Type: array of array

Resolution rings detected as originating from ice, powder diffraction etc.; given as a pair of floats (A) with decreasing value, i.e. low- and high-resolution limits

No Additional Items

Each item of this array must be:

ReflectionFileType

Type: enum (of string)

Type of file

Must be one of:

  • "scaled and merged MTZ"
  • "scaled and unmerged MTZ"
  • "unmerged MTZ"
  • "XDS INTEGRATE.HKL; unmerged (https://xds.mr.mpg.de/html_doc/xds_files.html#INTEGRATE.HKL)"
  • "XDS XDS_ASCII.HKL; scaled and unmerged (https://xds.mr.mpg.de/html_doc/xds_files.html#XDS_ASCII.HKL)"

Path

Type: string

Path to directory containing reflection set file (defined by filename).

Type: array
No Additional Items

Each item of this array must be:

RawMxExperiment

Type: object

Crystallography experiment, producing data

Version

Type: const

MXLIMS version for current model

Specific value: "0.5.0"

Namespaced Extensions

Type: array

List of extensions to metadata, each defined in a NamespacedExtension schema

No Additional Items

Each item of this array must be:

Namespaced Extension

Type: object

JSON schema for extending MxlimsData. To be subclassed

Extensions

Type: object

Keyword-value dictionary string:Any of extensions. Use is accepted but discouraged

Start Time

Type: stringFormat: date-time

Actual starting time for job or calculation,

End Time

Type: stringFormat: date-time

Actual finishing time for job or calculation,

JobStatus

Type: enum (of string)

Status of job - enumerated,

Must be one of:

  • "Template"
  • "Ready"
  • "Running"
  • "Completed"
  • "Failed"
  • "Aborted"

Examples:

"Template"
"Ready"
"Running"
"Completed"
"Failed"
"Aborted"

Sample Id

Type: stringFormat: uuid

String UUID of the PreparedSample that applies to this Job

Logistical Sample Id

Type: stringFormat: uuid

String UUID of LogisticalSample relevant to this Job.

Started From Id

Type: stringFormat: uuid

String UUID of the Job from which this Job was started.

Input Data Ids

Type: array of string

String UUID of input Datasets for this Job. For pure Database implementations this field is replaced bu JobInputLinks.

No Additional Items

Each item of this array must be:

Reference Data Ids

Type: array of string

String UUID of reference Datasets for this Job. For pure Database implementations this field is replaced bu JobInputLinks.

No Additional Items

Each item of this array must be:

Template Data Ids

Type: array of string

String UUID of template Datasets for this Job. For pure Database implementations this field is replaced bu JobInputLinks.

No Additional Items

Each item of this array must be:

Experiment Strategy

Type: string

Experiment strategy indicator


Examples:

"OSC"
"Helical"
"MXPressE"
"GPhL.native.basic"
"GPhL.SAD.advanced"
"GPhL.2wvlMAD.basic"

Expected Resolution

Type: number

The resolution expected in the experiment - for positioning the detector and setting up the experiment

Value must be greater or equal to 0.0

Target Completeness

Type: number

Minimal completeness expected from experiment

Value must be greater or equal to 0.0 and lesser or equal to 100.0

Target Multiplicity

Type: number

Minimal multiplicity expected from experiment

Value must be greater or equal to 0.0

Dose Budget

Type: number

Dose (MGy) to be used in experiment

Value must be greater or equal to 0.0

Snapshot Count

Type: integer Default: 0

Number of snapshots to acquire after each (re)centring

Value must be greater or equal to 0

Wedge Width

Type: number

Wedge width (in degrees) to use for interleaving

Value must be greater or equal to 0.0

Measured Flux

Type: number

Measured value of beam flux in photons/s

Value must be greater or equal to 0.0

Radiation Dose

Type: number

Total radiation dose absorbed during experiment

Value must be greater or equal to 0.0

Space Group Name

Type: enum (of string)

Name of space group, as determined during characterisation. Names may include alternative settings. Matches mmCIF item symmetry.spacegroupnameH-M (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/symmetry.spacegroupname_H-M.html).

Must be one of:

  • "P1"
  • "P 1"
  • "P-1"
  • "P -1"
  • "P2"
  • "P 1 2 1"
  • "P121"
  • "P 2"
  • "P21"
  • "P 1 21 1"
  • "P1211"
  • "P 21"
  • "C2"
  • "C 1 2 1"
  • "C121"
  • "C 2"
  • "Pm"
  • "P 1 m 1"
  • "P1m1"
  • "P m"
  • "Pc"
  • "P 1 c 1"
  • "P1c1"
  • "P c"
  • "Cm"
  • "C 1 m 1"
  • "C1m1"
  • "C m"
  • "Cc"
  • "C 1 c 1"
  • "C1c1"
  • "C c"
  • "P2/m"
  • "P 1 2/m 1"
  • "P12/m1"
  • "P 2/m"
  • "P21/m"
  • "P 1 21/m 1"
  • "P121/m1"
  • "P 21/m"
  • "C2/m"
  • "C 1 2/m 1"
  • "C12/m1"
  • "C 2/m"
  • "P2/c"
  • "P 1 2/c 1"
  • "P12/c1"
  • "P 2/c"
  • "P21/c"
  • "P 1 21/c 1"
  • "P121/c1"
  • "P 21/c"
  • "C2/c"
  • "C 1 2/c 1"
  • "C12/c1"
  • "C 2/c"
  • "P222"
  • "P 2 2 2"
  • "P2221"
  • "P 2 2 21"
  • "P2212"
  • "P 2 21 2"
  • "P2122"
  • "P 21 2 2"
  • "P21212"
  • "P 21 21 2"
  • "P21221"
  • "P 21 2 21"
  • "P22121"
  • "P 2 21 21"
  • "P212121"
  • "P 21 21 21"
  • "C2221"
  • "C 2 2 21"
  • "C222"
  • "C 2 2 2"
  • "F222"
  • "F 2 2 2"
  • "I222"
  • "I 2 2 2"
  • "I212121"
  • "I 21 21 21"
  • "Pmm2"
  • "P m m 2"
  • "Pmc21"
  • "P m c 21"
  • "Pcc2"
  • "P c c 2"
  • "Pma2"
  • "P m a 2"
  • "Pca21"
  • "P c a 21"
  • "Pnc2"
  • "P n c 2"
  • "Pmn21"
  • "P m n 21"
  • "Pba2"
  • "P b a 2"
  • "Pna21"
  • "P n a 21"
  • "Pnn2"
  • "P n n 2"
  • "Cmm2"
  • "C m m 2"
  • "Cmc21"
  • "C m c 21"
  • "Ccc2"
  • "C c c 2"
  • "Amm2"
  • "A m m 2"
  • "Abm2"
  • "A b m 2"
  • "Ama2"
  • "A m a 2"
  • "Aba2"
  • "A b a 2"
  • "Fmm2"
  • "F m m 2"
  • "Fdd2"
  • "F d d 2"
  • "Imm2"
  • "I m m 2"
  • "Iba2"
  • "I b a 2"
  • "Ima2"
  • "I m a 2"
  • "Pmmm"
  • "P 2/m 2/m 2/m"
  • "P2/m2/m2/m"
  • "P m m m"
  • "Pnnn"
  • "P 2/n 2/n 2/n"
  • "P2/n2/n2/n"
  • "P n n n"
  • "Pccm"
  • "P 2/c 2/c 2/m"
  • "P2/c2/c2/m"
  • "P c c m"
  • "Pban"
  • "P 2/b 2/a 2/n"
  • "P2/b2/a2/n"
  • "P b a n"
  • "Pmma"
  • "P 21/m 2/m 2/a"
  • "P21/m2/m2/a"
  • "P m m a"
  • "Pnna"
  • "P 2/n 21/n 2/a"
  • "P2/n21/n2/a"
  • "P n n a"
  • "Pmna"
  • "P 2/m 2/n 21/a"
  • "P2/m2/n21/a"
  • "P m n a"
  • "Pcca"
  • "P 21/c 2/c 2/a"
  • "P21/c2/c2/a"
  • "P c c a"
  • "Pbam"
  • "P 21/b 21/a 2/m"
  • "P21/b21/a2/m"
  • "P b a m"
  • "Pccn"
  • "P 21/c 21/c 2/n"
  • "P21/c21/c2/n"
  • "P c c n"
  • "Pbcm"
  • "P 2/b 21/c 21/m"
  • "P2/b21/c21/m"
  • "P b c m"
  • "Pnnm"
  • "P 21/n 21/n 2/m"
  • "P21/n21/n2/m"
  • "P n n m"
  • "Pmmn"
  • "P 21/m 21/m 2/n"
  • "P21/m21/m2/n"
  • "P m m n"
  • "Pbcn"
  • "P 21/b 2/c 21/n"
  • "P21/b2/c21/n"
  • "P b c n"
  • "Pbca"
  • "P 21/b 21/c 21/a"
  • "P21/b21/c21/a"
  • "P b c a"
  • "Pnma"
  • "P 21/n 21/m 21/a"
  • "P21/n21/m21/a"
  • "P n m a"
  • "Cmcm"
  • "C 2/m 2/c 21/m"
  • "C2/m2/c21/m"
  • "C m c m"
  • "Cmca"
  • "C 2/m 2/c 21/a"
  • "C2/m2/c21/a"
  • "C m c a"
  • "Cmmm"
  • "C 2/m 2/m 2/m"
  • "C2/m2/m2/m"
  • "C m m m"
  • "Cccm"
  • "C 2/c 2/c 2/m"
  • "C2/c2/c2/m"
  • "C c c m"
  • "Cmma"
  • "C 2/m 2/m 2/a"
  • "C2/m2/m2/a"
  • "C m m a"
  • "Ccca"
  • "C 2/c 2/c 2/a"
  • "C2/c2/c2/a"
  • "C c c a"
  • "Fmmm"
  • "F 2/m 2/m 2/m"
  • "F2/m2/m2/m"
  • "F m m m"
  • "Fddd"
  • "F 2/d 2/d 2/d"
  • "F2/d2/d2/d"
  • "F d d d"
  • "Immm"
  • "I 2/m 2/m 2/m"
  • "I2/m2/m2/m"
  • "I m m m"
  • "Ibam"
  • "I 2/b 2/a 2/m"
  • "I2/b2/a2/m"
  • "I b a m"
  • "Ibca"
  • "I 21/b 21/c 21/a"
  • "I21/b21/c21/a"
  • "I b c a"
  • "Imma"
  • "I 21/m 21/m 21/a"
  • "I21/m21/m21/a"
  • "I m m a"
  • "P4"
  • "P 4"
  • "P41"
  • "P 41"
  • "P42"
  • "P 42"
  • "P43"
  • "P 43"
  • "I4"
  • "I 4"
  • "I41"
  • "I 41"
  • "P-4"
  • "P -4"
  • "I-4"
  • "I -4"
  • "P4/m"
  • "P 4/m"
  • "P42/m"
  • "P 42/m"
  • "P4/n"
  • "P 4/n"
  • "P42/n"
  • "P 42/n"
  • "I4/m"
  • "I 4/m"
  • "I41/a"
  • "I 41/a"
  • "P422"
  • "P 4 2 2"
  • "P4212"
  • "P 4 21 2"
  • "P4122"
  • "P 41 2 2"
  • "P41212"
  • "P 41 21 2"
  • "P4222"
  • "P 42 2 2"
  • "P42212"
  • "P 42 21 2"
  • "P4322"
  • "P 43 2 2"
  • "P43212"
  • "P 43 21 2"
  • "I422"
  • "I 4 2 2"
  • "I4122"
  • "I 41 2 2"
  • "P4mm"
  • "P 4 m m"
  • "P4bm"
  • "P 4 b m"
  • "P42cm"
  • "P 42 c m"
  • "P42nm"
  • "P 42 n m"
  • "P4cc"
  • "P 4 c c"
  • "P4nc"
  • "P 4 n c"
  • "P42mc"
  • "P 42 m c"
  • "P42bc"
  • "P 42 b c"
  • "I4mm"
  • "I 4 m m"
  • "I4cm"
  • "I 4 c m"
  • "I41md"
  • "I 41 m d"
  • "I41cd"
  • "I 41 c d"
  • "P-42m"
  • "P -4 2 m"
  • "P-42c"
  • "P -4 2 c"
  • "P-421m"
  • "P -4 21 m"
  • "P-421c"
  • "P -4 21 c"
  • "P-4m2"
  • "P -4 m 2"
  • "P-4c2"
  • "P -4 c 2"
  • "P-4b2"
  • "P -4 b 2"
  • "P-4n2"
  • "P -4 n 2"
  • "I-4m2"
  • "I -4 m 2"
  • "I-4c2"
  • "I -4 c 2"
  • "I-42m"
  • "I -4 2 m"
  • "I-42d"
  • "I -4 2 d"
  • "P4/mmm"
  • "P 4/m 2/m 2/m"
  • "P4/m2/m2/m"
  • "P4/m m m"
  • "P4/mcc"
  • "P 4/m 2/c 2/c"
  • "P4/m2/c2/c"
  • "P4/m c c"
  • "P4/nbm"
  • "P 4/n 2/b 2/m"
  • "P4/n2/b2/m"
  • "P4/n b m"
  • "P4/nnc"
  • "P 4/n 2/n 2/c"
  • "P4/n2/n2/c"
  • "P4/n n c"
  • "P4/mbm"
  • "P 4/m 21/b 2/m"
  • "P4/m21/b2/m"
  • "P4/m b m"
  • "P4/mnc"
  • "P 4/m 21/n 2/c"
  • "P4/m21/n2/c"
  • "P4/m n c"
  • "P4/nmm"
  • "P 4/n 21/m 2/m"
  • "P4/n21/m2/m"
  • "P4/n m m"
  • "P4/ncc"
  • "P 4/n 2/c 2/c"
  • "P4/n2/c2/c"
  • "P4/n c c"
  • "P42/mmc"
  • "P 42/m 2/m 2/c"
  • "P42/m2/m2/c"
  • "P42/m m c"
  • "P42/mcm"
  • "P 42/m 2/c 2/m"
  • "P42/m2/c2/m"
  • "P42/m c m"
  • "P42/nbc"
  • "P 42/n 2/b 2/c"
  • "P42/n2/b2/c"
  • "P42/n b c"
  • "P42/nnm"
  • "P 42/n 2/n 2/m"
  • "P42/n2/n2/m"
  • "P42/n n m"
  • "P42/mbc"
  • "P 42/m 21/b 2/c"
  • "P42/m21/b2/c"
  • "P42/m b c"
  • "P42/mnm"
  • "P 42/m 21/n 2/m"
  • "P42/m21/n2/m"
  • "P42/m n m"
  • "P42/nmc"
  • "P 42/n 21/m 2/c"
  • "P42/n21/m2/c"
  • "P42/n m c"
  • "P42/ncm"
  • "P 42/n 21/c 2/m"
  • "P42/n21/c2/m"
  • "P42/n c m"
  • "I4/mmm"
  • "I 4/m 2/m 2/m"
  • "I4/m2/m2/m"
  • "I4/m m m"
  • "I4/mcm"
  • "I 4/m 2/c 2/m"
  • "I4/m2/c2/m"
  • "I4/m c m"
  • "I41/amd"
  • "I 41/a 2/m 2/d"
  • "I41/a2/m2/d"
  • "I41/a m d"
  • "I41/acd"
  • "I 41/a 2/c 2/d"
  • "I41/a2/c2/d"
  • "I41/a c d"
  • "P3"
  • "P 3"
  • "P31"
  • "P 31"
  • "P32"
  • "P 32"
  • "R3"
  • "H 3"
  • "H3"
  • "R 3"
  • "P-3"
  • "P -3"
  • "R-3"
  • "H -3"
  • "H-3"
  • "R -3"
  • "P312"
  • "P 3 1 2"
  • "P321"
  • "P 3 2 1"
  • "P3112"
  • "P 31 1 2"
  • "P3121"
  • "P 31 2 1"
  • "P3212"
  • "P 32 1 2"
  • "P3221"
  • "P 32 2 1"
  • "R32"
  • "H 3 2"
  • "H32"
  • "R 3 2"
  • "P3m1"
  • "P 3 m 1"
  • "P31m"
  • "P 3 1 m"
  • "P3c1"
  • "P 3 c 1"
  • "P31c"
  • "P 3 1 c"
  • "R3m"
  • "H 3 m"
  • "H3m"
  • "R 3 m"
  • "R3c"
  • "H 3 c"
  • "H3c"
  • "R 3 c"
  • "P-31m"
  • "P -3 1 2/m"
  • "P-312/m"
  • "P -3 1 m"
  • "P-31c"
  • "P -3 1 2/c"
  • "P-312/c"
  • "P -3 1 c"
  • "P-3m1"
  • "P -3 2/m 1"
  • "P-32/m1"
  • "P -3 m 1"
  • "P-3c1"
  • "P -3 2/c 1"
  • "P-32/c1"
  • "P -3 c 1"
  • "R-3m"
  • "H-3m"
  • "H -3 2/m"
  • "H-32/m"
  • "H -3 m"
  • "R -3 2/m"
  • "R-32/m"
  • "R -3 m"
  • "R-3c"
  • "H-3c"
  • "H -3 2/c"
  • "H-32/c"
  • "H -3 c"
  • "R -3 2/c"
  • "R-32/c"
  • "R -3 c"
  • "P6"
  • "P 6"
  • "P61"
  • "P 61"
  • "P65"
  • "P 65"
  • "P62"
  • "P 62"
  • "P64"
  • "P 64"
  • "P63"
  • "P 63"
  • "P-6"
  • "P -6"
  • "P6/m"
  • "P 6/m"
  • "P63/m"
  • "P 63/m"
  • "P622"
  • "P 6 2 2"
  • "P6122"
  • "P 61 2 2"
  • "P6522"
  • "P 65 2 2"
  • "P6222"
  • "P 62 2 2"
  • "P6422"
  • "P 64 2 2"
  • "P6322"
  • "P 63 2 2"
  • "P6mm"
  • "P 6 m m"
  • "P6cc"
  • "P 6 c c"
  • "P63cm"
  • "P 63 c m"
  • "P63mc"
  • "P 63 m c"
  • "P-6m2"
  • "P -6 m 2"
  • "P-6c2"
  • "P -6 c 2"
  • "P-62m"
  • "P -6 2 m"
  • "P-62c"
  • "P -6 2 c"
  • "P6/mmm"
  • "P 6/m 2/m 2/m"
  • "P6/m2/m2/m"
  • "P 6/m m m"
  • "P6/mcc"
  • "P 6/m 2/c 2/c"
  • "P6/m2/c2/c"
  • "P 6/m c c"
  • "P63/mcm"
  • "P 63/m 2/c 2/m"
  • "P63/m2/c2/m"
  • "P 63/m c m"
  • "P63/mmc"
  • "P 63/m 2/m 2/c"
  • "P63/m2/m2/c"
  • "P 63/m m c"
  • "P23"
  • "P 2 3"
  • "F23"
  • "F 2 3"
  • "I23"
  • "I 2 3"
  • "P213"
  • "P 21 3"
  • "I213"
  • "I 21 3"
  • "Pm-3"
  • "P 2/m -3"
  • "P2/m-3"
  • "P m -3"
  • "Pn-3"
  • "P 2/n -3"
  • "P2/n-3"
  • "P n -3"
  • "Fm-3"
  • "F 2/m -3"
  • "F2/m-3"
  • "F m -3"
  • "Fd-3"
  • "F 2/d -3"
  • "F2/d-3"
  • "F d -3"
  • "Im-3"
  • "I 2/m -3"
  • "I2/m-3"
  • "I m -3"
  • "Pa-3"
  • "P 21/a -3"
  • "P21/a-3"
  • "P a -3"
  • "Ia-3"
  • "I 21/a -3"
  • "I21/a-3"
  • "I a -3"
  • "P432"
  • "P 4 3 2"
  • "P4232"
  • "P 42 3 2"
  • "F432"
  • "F 4 3 2"
  • "F4132"
  • "F 41 3 2"
  • "I432"
  • "I 4 3 2"
  • "P4332"
  • "P 43 3 2"
  • "P4132"
  • "P 41 3 2"
  • "I4132"
  • "I 41 3 2"
  • "P-43m"
  • "P -4 3 m"
  • "F-43m"
  • "F -4 3 m"
  • "I-43m"
  • "I -4 3 m"
  • "P-43n"
  • "P -4 3 n"
  • "F-43c"
  • "F -4 3 c"
  • "I-43d"
  • "I -4 3 d"
  • "Pm-3m"
  • "P 4/m -3 2/m"
  • "P4/m-32/m"
  • "P m -3 m"
  • "Pn-3n"
  • "P 4/n -3 2/n"
  • "P4/n-32/n"
  • "P n -3 n"
  • "Pm-3n"
  • "P 42/m -3 2/n"
  • "P42/m-32/n"
  • "P m -3 n"
  • "Pn-3m"
  • "P 42/n -3 2/m"
  • "P42/n-32/m"
  • "P n -3 m"
  • "Fm-3m"
  • "F 4/m -3 2/m"
  • "F4/m-32/m"
  • "F m -3 m"
  • "Fm-3c"
  • "F 4/m -3 2/c"
  • "F4/m-32/c"
  • "F m -3 c"
  • "Fd-3m"
  • "F 41/d -3 2/m"
  • "F41/d-32/m"
  • "F d -3 m"
  • "Fd-3c"
  • "F 41/d -3 2/c"
  • "F41/d-32/c"
  • "F d -3 c"
  • "Im-3m"
  • "I 4/m -3 2/m"
  • "I4/m-32/m"
  • "I m -3 m"
  • "Ia-3d"
  • "I 41/a -3 2/d"
  • "I41/a-32/d"
  • "I a -3 d"

UnitCell

Type: object

Unit cell of crystal, as determined during characterisation.

Same definition as unitCell

MxProcessing

Type: object

Crystallography Processing calculation, with typed JSON containment lists

Version

Type: const

MXLIMS version for current model

Specific value: "0.5.0"

Namespaced Extensions

Type: array

List of extensions to metadata, each defined in a NamespacedExtension schema

No Additional Items

Each item of this array must be:

Namespaced Extension

Type: object

JSON schema for extending MxlimsData. To be subclassed

Extensions

Type: object

Keyword-value dictionary string:Any of extensions. Use is accepted but discouraged

Start Time

Type: stringFormat: date-time

Actual starting time for job or calculation,

End Time

Type: stringFormat: date-time

Actual finishing time for job or calculation,

JobStatus

Type: enum (of string)

Status of job - enumerated,

Must be one of:

  • "Template"
  • "Ready"
  • "Running"
  • "Completed"
  • "Failed"
  • "Aborted"

Examples:

"Template"
"Ready"
"Running"
"Completed"
"Failed"
"Aborted"

Sample Id

Type: stringFormat: uuid

String UUID of the PreparedSample that applies to this Job

Logistical Sample Id

Type: stringFormat: uuid

String UUID of LogisticalSample relevant to this Job.

Started From Id

Type: stringFormat: uuid

String UUID of the Job from which this Job was started.

Input Data Ids

Type: array of string

String UUID of input Datasets for this Job. For pure Database implementations this field is replaced bu JobInputLinks.

No Additional Items

Each item of this array must be:

Reference Data Ids

Type: array of string

String UUID of reference Datasets for this Job. For pure Database implementations this field is replaced bu JobInputLinks.

No Additional Items

Each item of this array must be:

Template Data Ids

Type: array of string

String UUID of template Datasets for this Job. For pure Database implementations this field is replaced bu JobInputLinks.

No Additional Items

Each item of this array must be:

Space Group Name

Type: enum (of string)

Name of space group, to use for processing input. Names may include alternative settings. Matches mmCIF item symmetry.spacegroupnameH-M (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/symmetry.spacegroupname_H-M.html).

Must be one of:

  • "P1"
  • "P 1"
  • "P-1"
  • "P -1"
  • "P2"
  • "P 1 2 1"
  • "P121"
  • "P 2"
  • "P21"
  • "P 1 21 1"
  • "P1211"
  • "P 21"
  • "C2"
  • "C 1 2 1"
  • "C121"
  • "C 2"
  • "Pm"
  • "P 1 m 1"
  • "P1m1"
  • "P m"
  • "Pc"
  • "P 1 c 1"
  • "P1c1"
  • "P c"
  • "Cm"
  • "C 1 m 1"
  • "C1m1"
  • "C m"
  • "Cc"
  • "C 1 c 1"
  • "C1c1"
  • "C c"
  • "P2/m"
  • "P 1 2/m 1"
  • "P12/m1"
  • "P 2/m"
  • "P21/m"
  • "P 1 21/m 1"
  • "P121/m1"
  • "P 21/m"
  • "C2/m"
  • "C 1 2/m 1"
  • "C12/m1"
  • "C 2/m"
  • "P2/c"
  • "P 1 2/c 1"
  • "P12/c1"
  • "P 2/c"
  • "P21/c"
  • "P 1 21/c 1"
  • "P121/c1"
  • "P 21/c"
  • "C2/c"
  • "C 1 2/c 1"
  • "C12/c1"
  • "C 2/c"
  • "P222"
  • "P 2 2 2"
  • "P2221"
  • "P 2 2 21"
  • "P2212"
  • "P 2 21 2"
  • "P2122"
  • "P 21 2 2"
  • "P21212"
  • "P 21 21 2"
  • "P21221"
  • "P 21 2 21"
  • "P22121"
  • "P 2 21 21"
  • "P212121"
  • "P 21 21 21"
  • "C2221"
  • "C 2 2 21"
  • "C222"
  • "C 2 2 2"
  • "F222"
  • "F 2 2 2"
  • "I222"
  • "I 2 2 2"
  • "I212121"
  • "I 21 21 21"
  • "Pmm2"
  • "P m m 2"
  • "Pmc21"
  • "P m c 21"
  • "Pcc2"
  • "P c c 2"
  • "Pma2"
  • "P m a 2"
  • "Pca21"
  • "P c a 21"
  • "Pnc2"
  • "P n c 2"
  • "Pmn21"
  • "P m n 21"
  • "Pba2"
  • "P b a 2"
  • "Pna21"
  • "P n a 21"
  • "Pnn2"
  • "P n n 2"
  • "Cmm2"
  • "C m m 2"
  • "Cmc21"
  • "C m c 21"
  • "Ccc2"
  • "C c c 2"
  • "Amm2"
  • "A m m 2"
  • "Abm2"
  • "A b m 2"
  • "Ama2"
  • "A m a 2"
  • "Aba2"
  • "A b a 2"
  • "Fmm2"
  • "F m m 2"
  • "Fdd2"
  • "F d d 2"
  • "Imm2"
  • "I m m 2"
  • "Iba2"
  • "I b a 2"
  • "Ima2"
  • "I m a 2"
  • "Pmmm"
  • "P 2/m 2/m 2/m"
  • "P2/m2/m2/m"
  • "P m m m"
  • "Pnnn"
  • "P 2/n 2/n 2/n"
  • "P2/n2/n2/n"
  • "P n n n"
  • "Pccm"
  • "P 2/c 2/c 2/m"
  • "P2/c2/c2/m"
  • "P c c m"
  • "Pban"
  • "P 2/b 2/a 2/n"
  • "P2/b2/a2/n"
  • "P b a n"
  • "Pmma"
  • "P 21/m 2/m 2/a"
  • "P21/m2/m2/a"
  • "P m m a"
  • "Pnna"
  • "P 2/n 21/n 2/a"
  • "P2/n21/n2/a"
  • "P n n a"
  • "Pmna"
  • "P 2/m 2/n 21/a"
  • "P2/m2/n21/a"
  • "P m n a"
  • "Pcca"
  • "P 21/c 2/c 2/a"
  • "P21/c2/c2/a"
  • "P c c a"
  • "Pbam"
  • "P 21/b 21/a 2/m"
  • "P21/b21/a2/m"
  • "P b a m"
  • "Pccn"
  • "P 21/c 21/c 2/n"
  • "P21/c21/c2/n"
  • "P c c n"
  • "Pbcm"
  • "P 2/b 21/c 21/m"
  • "P2/b21/c21/m"
  • "P b c m"
  • "Pnnm"
  • "P 21/n 21/n 2/m"
  • "P21/n21/n2/m"
  • "P n n m"
  • "Pmmn"
  • "P 21/m 21/m 2/n"
  • "P21/m21/m2/n"
  • "P m m n"
  • "Pbcn"
  • "P 21/b 2/c 21/n"
  • "P21/b2/c21/n"
  • "P b c n"
  • "Pbca"
  • "P 21/b 21/c 21/a"
  • "P21/b21/c21/a"
  • "P b c a"
  • "Pnma"
  • "P 21/n 21/m 21/a"
  • "P21/n21/m21/a"
  • "P n m a"
  • "Cmcm"
  • "C 2/m 2/c 21/m"
  • "C2/m2/c21/m"
  • "C m c m"
  • "Cmca"
  • "C 2/m 2/c 21/a"
  • "C2/m2/c21/a"
  • "C m c a"
  • "Cmmm"
  • "C 2/m 2/m 2/m"
  • "C2/m2/m2/m"
  • "C m m m"
  • "Cccm"
  • "C 2/c 2/c 2/m"
  • "C2/c2/c2/m"
  • "C c c m"
  • "Cmma"
  • "C 2/m 2/m 2/a"
  • "C2/m2/m2/a"
  • "C m m a"
  • "Ccca"
  • "C 2/c 2/c 2/a"
  • "C2/c2/c2/a"
  • "C c c a"
  • "Fmmm"
  • "F 2/m 2/m 2/m"
  • "F2/m2/m2/m"
  • "F m m m"
  • "Fddd"
  • "F 2/d 2/d 2/d"
  • "F2/d2/d2/d"
  • "F d d d"
  • "Immm"
  • "I 2/m 2/m 2/m"
  • "I2/m2/m2/m"
  • "I m m m"
  • "Ibam"
  • "I 2/b 2/a 2/m"
  • "I2/b2/a2/m"
  • "I b a m"
  • "Ibca"
  • "I 21/b 21/c 21/a"
  • "I21/b21/c21/a"
  • "I b c a"
  • "Imma"
  • "I 21/m 21/m 21/a"
  • "I21/m21/m21/a"
  • "I m m a"
  • "P4"
  • "P 4"
  • "P41"
  • "P 41"
  • "P42"
  • "P 42"
  • "P43"
  • "P 43"
  • "I4"
  • "I 4"
  • "I41"
  • "I 41"
  • "P-4"
  • "P -4"
  • "I-4"
  • "I -4"
  • "P4/m"
  • "P 4/m"
  • "P42/m"
  • "P 42/m"
  • "P4/n"
  • "P 4/n"
  • "P42/n"
  • "P 42/n"
  • "I4/m"
  • "I 4/m"
  • "I41/a"
  • "I 41/a"
  • "P422"
  • "P 4 2 2"
  • "P4212"
  • "P 4 21 2"
  • "P4122"
  • "P 41 2 2"
  • "P41212"
  • "P 41 21 2"
  • "P4222"
  • "P 42 2 2"
  • "P42212"
  • "P 42 21 2"
  • "P4322"
  • "P 43 2 2"
  • "P43212"
  • "P 43 21 2"
  • "I422"
  • "I 4 2 2"
  • "I4122"
  • "I 41 2 2"
  • "P4mm"
  • "P 4 m m"
  • "P4bm"
  • "P 4 b m"
  • "P42cm"
  • "P 42 c m"
  • "P42nm"
  • "P 42 n m"
  • "P4cc"
  • "P 4 c c"
  • "P4nc"
  • "P 4 n c"
  • "P42mc"
  • "P 42 m c"
  • "P42bc"
  • "P 42 b c"
  • "I4mm"
  • "I 4 m m"
  • "I4cm"
  • "I 4 c m"
  • "I41md"
  • "I 41 m d"
  • "I41cd"
  • "I 41 c d"
  • "P-42m"
  • "P -4 2 m"
  • "P-42c"
  • "P -4 2 c"
  • "P-421m"
  • "P -4 21 m"
  • "P-421c"
  • "P -4 21 c"
  • "P-4m2"
  • "P -4 m 2"
  • "P-4c2"
  • "P -4 c 2"
  • "P-4b2"
  • "P -4 b 2"
  • "P-4n2"
  • "P -4 n 2"
  • "I-4m2"
  • "I -4 m 2"
  • "I-4c2"
  • "I -4 c 2"
  • "I-42m"
  • "I -4 2 m"
  • "I-42d"
  • "I -4 2 d"
  • "P4/mmm"
  • "P 4/m 2/m 2/m"
  • "P4/m2/m2/m"
  • "P4/m m m"
  • "P4/mcc"
  • "P 4/m 2/c 2/c"
  • "P4/m2/c2/c"
  • "P4/m c c"
  • "P4/nbm"
  • "P 4/n 2/b 2/m"
  • "P4/n2/b2/m"
  • "P4/n b m"
  • "P4/nnc"
  • "P 4/n 2/n 2/c"
  • "P4/n2/n2/c"
  • "P4/n n c"
  • "P4/mbm"
  • "P 4/m 21/b 2/m"
  • "P4/m21/b2/m"
  • "P4/m b m"
  • "P4/mnc"
  • "P 4/m 21/n 2/c"
  • "P4/m21/n2/c"
  • "P4/m n c"
  • "P4/nmm"
  • "P 4/n 21/m 2/m"
  • "P4/n21/m2/m"
  • "P4/n m m"
  • "P4/ncc"
  • "P 4/n 2/c 2/c"
  • "P4/n2/c2/c"
  • "P4/n c c"
  • "P42/mmc"
  • "P 42/m 2/m 2/c"
  • "P42/m2/m2/c"
  • "P42/m m c"
  • "P42/mcm"
  • "P 42/m 2/c 2/m"
  • "P42/m2/c2/m"
  • "P42/m c m"
  • "P42/nbc"
  • "P 42/n 2/b 2/c"
  • "P42/n2/b2/c"
  • "P42/n b c"
  • "P42/nnm"
  • "P 42/n 2/n 2/m"
  • "P42/n2/n2/m"
  • "P42/n n m"
  • "P42/mbc"
  • "P 42/m 21/b 2/c"
  • "P42/m21/b2/c"
  • "P42/m b c"
  • "P42/mnm"
  • "P 42/m 21/n 2/m"
  • "P42/m21/n2/m"
  • "P42/m n m"
  • "P42/nmc"
  • "P 42/n 21/m 2/c"
  • "P42/n21/m2/c"
  • "P42/n m c"
  • "P42/ncm"
  • "P 42/n 21/c 2/m"
  • "P42/n21/c2/m"
  • "P42/n c m"
  • "I4/mmm"
  • "I 4/m 2/m 2/m"
  • "I4/m2/m2/m"
  • "I4/m m m"
  • "I4/mcm"
  • "I 4/m 2/c 2/m"
  • "I4/m2/c2/m"
  • "I4/m c m"
  • "I41/amd"
  • "I 41/a 2/m 2/d"
  • "I41/a2/m2/d"
  • "I41/a m d"
  • "I41/acd"
  • "I 41/a 2/c 2/d"
  • "I41/a2/c2/d"
  • "I41/a c d"
  • "P3"
  • "P 3"
  • "P31"
  • "P 31"
  • "P32"
  • "P 32"
  • "R3"
  • "H 3"
  • "H3"
  • "R 3"
  • "P-3"
  • "P -3"
  • "R-3"
  • "H -3"
  • "H-3"
  • "R -3"
  • "P312"
  • "P 3 1 2"
  • "P321"
  • "P 3 2 1"
  • "P3112"
  • "P 31 1 2"
  • "P3121"
  • "P 31 2 1"
  • "P3212"
  • "P 32 1 2"
  • "P3221"
  • "P 32 2 1"
  • "R32"
  • "H 3 2"
  • "H32"
  • "R 3 2"
  • "P3m1"
  • "P 3 m 1"
  • "P31m"
  • "P 3 1 m"
  • "P3c1"
  • "P 3 c 1"
  • "P31c"
  • "P 3 1 c"
  • "R3m"
  • "H 3 m"
  • "H3m"
  • "R 3 m"
  • "R3c"
  • "H 3 c"
  • "H3c"
  • "R 3 c"
  • "P-31m"
  • "P -3 1 2/m"
  • "P-312/m"
  • "P -3 1 m"
  • "P-31c"
  • "P -3 1 2/c"
  • "P-312/c"
  • "P -3 1 c"
  • "P-3m1"
  • "P -3 2/m 1"
  • "P-32/m1"
  • "P -3 m 1"
  • "P-3c1"
  • "P -3 2/c 1"
  • "P-32/c1"
  • "P -3 c 1"
  • "R-3m"
  • "H-3m"
  • "H -3 2/m"
  • "H-32/m"
  • "H -3 m"
  • "R -3 2/m"
  • "R-32/m"
  • "R -3 m"
  • "R-3c"
  • "H-3c"
  • "H -3 2/c"
  • "H-32/c"
  • "H -3 c"
  • "R -3 2/c"
  • "R-32/c"
  • "R -3 c"
  • "P6"
  • "P 6"
  • "P61"
  • "P 61"
  • "P65"
  • "P 65"
  • "P62"
  • "P 62"
  • "P64"
  • "P 64"
  • "P63"
  • "P 63"
  • "P-6"
  • "P -6"
  • "P6/m"
  • "P 6/m"
  • "P63/m"
  • "P 63/m"
  • "P622"
  • "P 6 2 2"
  • "P6122"
  • "P 61 2 2"
  • "P6522"
  • "P 65 2 2"
  • "P6222"
  • "P 62 2 2"
  • "P6422"
  • "P 64 2 2"
  • "P6322"
  • "P 63 2 2"
  • "P6mm"
  • "P 6 m m"
  • "P6cc"
  • "P 6 c c"
  • "P63cm"
  • "P 63 c m"
  • "P63mc"
  • "P 63 m c"
  • "P-6m2"
  • "P -6 m 2"
  • "P-6c2"
  • "P -6 c 2"
  • "P-62m"
  • "P -6 2 m"
  • "P-62c"
  • "P -6 2 c"
  • "P6/mmm"
  • "P 6/m 2/m 2/m"
  • "P6/m2/m2/m"
  • "P 6/m m m"
  • "P6/mcc"
  • "P 6/m 2/c 2/c"
  • "P6/m2/c2/c"
  • "P 6/m c c"
  • "P63/mcm"
  • "P 63/m 2/c 2/m"
  • "P63/m2/c2/m"
  • "P 63/m c m"
  • "P63/mmc"
  • "P 63/m 2/m 2/c"
  • "P63/m2/m2/c"
  • "P 63/m m c"
  • "P23"
  • "P 2 3"
  • "F23"
  • "F 2 3"
  • "I23"
  • "I 2 3"
  • "P213"
  • "P 21 3"
  • "I213"
  • "I 21 3"
  • "Pm-3"
  • "P 2/m -3"
  • "P2/m-3"
  • "P m -3"
  • "Pn-3"
  • "P 2/n -3"
  • "P2/n-3"
  • "P n -3"
  • "Fm-3"
  • "F 2/m -3"
  • "F2/m-3"
  • "F m -3"
  • "Fd-3"
  • "F 2/d -3"
  • "F2/d-3"
  • "F d -3"
  • "Im-3"
  • "I 2/m -3"
  • "I2/m-3"
  • "I m -3"
  • "Pa-3"
  • "P 21/a -3"
  • "P21/a-3"
  • "P a -3"
  • "Ia-3"
  • "I 21/a -3"
  • "I21/a-3"
  • "I a -3"
  • "P432"
  • "P 4 3 2"
  • "P4232"
  • "P 42 3 2"
  • "F432"
  • "F 4 3 2"
  • "F4132"
  • "F 41 3 2"
  • "I432"
  • "I 4 3 2"
  • "P4332"
  • "P 43 3 2"
  • "P4132"
  • "P 41 3 2"
  • "I4132"
  • "I 41 3 2"
  • "P-43m"
  • "P -4 3 m"
  • "F-43m"
  • "F -4 3 m"
  • "I-43m"
  • "I -4 3 m"
  • "P-43n"
  • "P -4 3 n"
  • "F-43c"
  • "F -4 3 c"
  • "I-43d"
  • "I -4 3 d"
  • "Pm-3m"
  • "P 4/m -3 2/m"
  • "P4/m-32/m"
  • "P m -3 m"
  • "Pn-3n"
  • "P 4/n -3 2/n"
  • "P4/n-32/n"
  • "P n -3 n"
  • "Pm-3n"
  • "P 42/m -3 2/n"
  • "P42/m-32/n"
  • "P m -3 n"
  • "Pn-3m"
  • "P 42/n -3 2/m"
  • "P42/n-32/m"
  • "P n -3 m"
  • "Fm-3m"
  • "F 4/m -3 2/m"
  • "F4/m-32/m"
  • "F m -3 m"
  • "Fm-3c"
  • "F 4/m -3 2/c"
  • "F4/m-32/c"
  • "F m -3 c"
  • "Fd-3m"
  • "F 41/d -3 2/m"
  • "F41/d-32/m"
  • "F d -3 m"
  • "Fd-3c"
  • "F 41/d -3 2/c"
  • "F41/d-32/c"
  • "F d -3 c"
  • "Im-3m"
  • "I 4/m -3 2/m"
  • "I4/m-32/m"
  • "I m -3 m"
  • "Ia-3d"
  • "I 41/a -3 2/d"
  • "I41/a-32/d"
  • "I a -3 d"

UnitCell

Type: object

Unit cell of crystal, to use for processing input.

Same definition as unitCell

Type: array
No Additional Items

Each item of this array must be:

ReflectionSet

Type: object

Set of processed reflections, possibly merged or scaled, as might be stored within a MTZ or mmCIF reflection file

Same definition as ReflectionSet

Type: array
No Additional Items

Each item of this array must be:

ReflectionSet

Type: object

Set of processed reflections, possibly merged or scaled, as might be stored within a MTZ or mmCIF reflection file

Same definition as ReflectionSet

Type: array
No Additional Items

Each item of this array must be:

ReflectionSet

Type: object

Set of processed reflections, possibly merged or scaled, as might be stored within a MTZ or mmCIF reflection file

Same definition as ReflectionSet

Type: array
No Additional Items

Each item of this array must be:

CollectionSweep

Type: object

Crystallographic sweep data set, with typed JSON containment lists

Same definition as CollectionSweep

Type: array
No Additional Items

Each item of this array must be:

RawMxProcessing

Type: object

Crystallography Processing calculation,

Version

Type: const

MXLIMS version for current model

Specific value: "0.5.0"

Namespaced Extensions

Type: array

List of extensions to metadata, each defined in a NamespacedExtension schema

No Additional Items

Each item of this array must be:

Namespaced Extension

Type: object

JSON schema for extending MxlimsData. To be subclassed

Extensions

Type: object

Keyword-value dictionary string:Any of extensions. Use is accepted but discouraged

Start Time

Type: stringFormat: date-time

Actual starting time for job or calculation,

End Time

Type: stringFormat: date-time

Actual finishing time for job or calculation,

JobStatus

Type: enum (of string)

Status of job - enumerated,

Must be one of:

  • "Template"
  • "Ready"
  • "Running"
  • "Completed"
  • "Failed"
  • "Aborted"

Examples:

"Template"
"Ready"
"Running"
"Completed"
"Failed"
"Aborted"

Sample Id

Type: stringFormat: uuid

String UUID of the PreparedSample that applies to this Job

Logistical Sample Id

Type: stringFormat: uuid

String UUID of LogisticalSample relevant to this Job.

Started From Id

Type: stringFormat: uuid

String UUID of the Job from which this Job was started.

Input Data Ids

Type: array of string

String UUID of input Datasets for this Job. For pure Database implementations this field is replaced bu JobInputLinks.

No Additional Items

Each item of this array must be:

Reference Data Ids

Type: array of string

String UUID of reference Datasets for this Job. For pure Database implementations this field is replaced bu JobInputLinks.

No Additional Items

Each item of this array must be:

Template Data Ids

Type: array of string

String UUID of template Datasets for this Job. For pure Database implementations this field is replaced bu JobInputLinks.

No Additional Items

Each item of this array must be:

Space Group Name

Type: enum (of string)

Name of space group, to use for processing input. Names may include alternative settings. Matches mmCIF item symmetry.spacegroupnameH-M (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/symmetry.spacegroupname_H-M.html).

Must be one of:

  • "P1"
  • "P 1"
  • "P-1"
  • "P -1"
  • "P2"
  • "P 1 2 1"
  • "P121"
  • "P 2"
  • "P21"
  • "P 1 21 1"
  • "P1211"
  • "P 21"
  • "C2"
  • "C 1 2 1"
  • "C121"
  • "C 2"
  • "Pm"
  • "P 1 m 1"
  • "P1m1"
  • "P m"
  • "Pc"
  • "P 1 c 1"
  • "P1c1"
  • "P c"
  • "Cm"
  • "C 1 m 1"
  • "C1m1"
  • "C m"
  • "Cc"
  • "C 1 c 1"
  • "C1c1"
  • "C c"
  • "P2/m"
  • "P 1 2/m 1"
  • "P12/m1"
  • "P 2/m"
  • "P21/m"
  • "P 1 21/m 1"
  • "P121/m1"
  • "P 21/m"
  • "C2/m"
  • "C 1 2/m 1"
  • "C12/m1"
  • "C 2/m"
  • "P2/c"
  • "P 1 2/c 1"
  • "P12/c1"
  • "P 2/c"
  • "P21/c"
  • "P 1 21/c 1"
  • "P121/c1"
  • "P 21/c"
  • "C2/c"
  • "C 1 2/c 1"
  • "C12/c1"
  • "C 2/c"
  • "P222"
  • "P 2 2 2"
  • "P2221"
  • "P 2 2 21"
  • "P2212"
  • "P 2 21 2"
  • "P2122"
  • "P 21 2 2"
  • "P21212"
  • "P 21 21 2"
  • "P21221"
  • "P 21 2 21"
  • "P22121"
  • "P 2 21 21"
  • "P212121"
  • "P 21 21 21"
  • "C2221"
  • "C 2 2 21"
  • "C222"
  • "C 2 2 2"
  • "F222"
  • "F 2 2 2"
  • "I222"
  • "I 2 2 2"
  • "I212121"
  • "I 21 21 21"
  • "Pmm2"
  • "P m m 2"
  • "Pmc21"
  • "P m c 21"
  • "Pcc2"
  • "P c c 2"
  • "Pma2"
  • "P m a 2"
  • "Pca21"
  • "P c a 21"
  • "Pnc2"
  • "P n c 2"
  • "Pmn21"
  • "P m n 21"
  • "Pba2"
  • "P b a 2"
  • "Pna21"
  • "P n a 21"
  • "Pnn2"
  • "P n n 2"
  • "Cmm2"
  • "C m m 2"
  • "Cmc21"
  • "C m c 21"
  • "Ccc2"
  • "C c c 2"
  • "Amm2"
  • "A m m 2"
  • "Abm2"
  • "A b m 2"
  • "Ama2"
  • "A m a 2"
  • "Aba2"
  • "A b a 2"
  • "Fmm2"
  • "F m m 2"
  • "Fdd2"
  • "F d d 2"
  • "Imm2"
  • "I m m 2"
  • "Iba2"
  • "I b a 2"
  • "Ima2"
  • "I m a 2"
  • "Pmmm"
  • "P 2/m 2/m 2/m"
  • "P2/m2/m2/m"
  • "P m m m"
  • "Pnnn"
  • "P 2/n 2/n 2/n"
  • "P2/n2/n2/n"
  • "P n n n"
  • "Pccm"
  • "P 2/c 2/c 2/m"
  • "P2/c2/c2/m"
  • "P c c m"
  • "Pban"
  • "P 2/b 2/a 2/n"
  • "P2/b2/a2/n"
  • "P b a n"
  • "Pmma"
  • "P 21/m 2/m 2/a"
  • "P21/m2/m2/a"
  • "P m m a"
  • "Pnna"
  • "P 2/n 21/n 2/a"
  • "P2/n21/n2/a"
  • "P n n a"
  • "Pmna"
  • "P 2/m 2/n 21/a"
  • "P2/m2/n21/a"
  • "P m n a"
  • "Pcca"
  • "P 21/c 2/c 2/a"
  • "P21/c2/c2/a"
  • "P c c a"
  • "Pbam"
  • "P 21/b 21/a 2/m"
  • "P21/b21/a2/m"
  • "P b a m"
  • "Pccn"
  • "P 21/c 21/c 2/n"
  • "P21/c21/c2/n"
  • "P c c n"
  • "Pbcm"
  • "P 2/b 21/c 21/m"
  • "P2/b21/c21/m"
  • "P b c m"
  • "Pnnm"
  • "P 21/n 21/n 2/m"
  • "P21/n21/n2/m"
  • "P n n m"
  • "Pmmn"
  • "P 21/m 21/m 2/n"
  • "P21/m21/m2/n"
  • "P m m n"
  • "Pbcn"
  • "P 21/b 2/c 21/n"
  • "P21/b2/c21/n"
  • "P b c n"
  • "Pbca"
  • "P 21/b 21/c 21/a"
  • "P21/b21/c21/a"
  • "P b c a"
  • "Pnma"
  • "P 21/n 21/m 21/a"
  • "P21/n21/m21/a"
  • "P n m a"
  • "Cmcm"
  • "C 2/m 2/c 21/m"
  • "C2/m2/c21/m"
  • "C m c m"
  • "Cmca"
  • "C 2/m 2/c 21/a"
  • "C2/m2/c21/a"
  • "C m c a"
  • "Cmmm"
  • "C 2/m 2/m 2/m"
  • "C2/m2/m2/m"
  • "C m m m"
  • "Cccm"
  • "C 2/c 2/c 2/m"
  • "C2/c2/c2/m"
  • "C c c m"
  • "Cmma"
  • "C 2/m 2/m 2/a"
  • "C2/m2/m2/a"
  • "C m m a"
  • "Ccca"
  • "C 2/c 2/c 2/a"
  • "C2/c2/c2/a"
  • "C c c a"
  • "Fmmm"
  • "F 2/m 2/m 2/m"
  • "F2/m2/m2/m"
  • "F m m m"
  • "Fddd"
  • "F 2/d 2/d 2/d"
  • "F2/d2/d2/d"
  • "F d d d"
  • "Immm"
  • "I 2/m 2/m 2/m"
  • "I2/m2/m2/m"
  • "I m m m"
  • "Ibam"
  • "I 2/b 2/a 2/m"
  • "I2/b2/a2/m"
  • "I b a m"
  • "Ibca"
  • "I 21/b 21/c 21/a"
  • "I21/b21/c21/a"
  • "I b c a"
  • "Imma"
  • "I 21/m 21/m 21/a"
  • "I21/m21/m21/a"
  • "I m m a"
  • "P4"
  • "P 4"
  • "P41"
  • "P 41"
  • "P42"
  • "P 42"
  • "P43"
  • "P 43"
  • "I4"
  • "I 4"
  • "I41"
  • "I 41"
  • "P-4"
  • "P -4"
  • "I-4"
  • "I -4"
  • "P4/m"
  • "P 4/m"
  • "P42/m"
  • "P 42/m"
  • "P4/n"
  • "P 4/n"
  • "P42/n"
  • "P 42/n"
  • "I4/m"
  • "I 4/m"
  • "I41/a"
  • "I 41/a"
  • "P422"
  • "P 4 2 2"
  • "P4212"
  • "P 4 21 2"
  • "P4122"
  • "P 41 2 2"
  • "P41212"
  • "P 41 21 2"
  • "P4222"
  • "P 42 2 2"
  • "P42212"
  • "P 42 21 2"
  • "P4322"
  • "P 43 2 2"
  • "P43212"
  • "P 43 21 2"
  • "I422"
  • "I 4 2 2"
  • "I4122"
  • "I 41 2 2"
  • "P4mm"
  • "P 4 m m"
  • "P4bm"
  • "P 4 b m"
  • "P42cm"
  • "P 42 c m"
  • "P42nm"
  • "P 42 n m"
  • "P4cc"
  • "P 4 c c"
  • "P4nc"
  • "P 4 n c"
  • "P42mc"
  • "P 42 m c"
  • "P42bc"
  • "P 42 b c"
  • "I4mm"
  • "I 4 m m"
  • "I4cm"
  • "I 4 c m"
  • "I41md"
  • "I 41 m d"
  • "I41cd"
  • "I 41 c d"
  • "P-42m"
  • "P -4 2 m"
  • "P-42c"
  • "P -4 2 c"
  • "P-421m"
  • "P -4 21 m"
  • "P-421c"
  • "P -4 21 c"
  • "P-4m2"
  • "P -4 m 2"
  • "P-4c2"
  • "P -4 c 2"
  • "P-4b2"
  • "P -4 b 2"
  • "P-4n2"
  • "P -4 n 2"
  • "I-4m2"
  • "I -4 m 2"
  • "I-4c2"
  • "I -4 c 2"
  • "I-42m"
  • "I -4 2 m"
  • "I-42d"
  • "I -4 2 d"
  • "P4/mmm"
  • "P 4/m 2/m 2/m"
  • "P4/m2/m2/m"
  • "P4/m m m"
  • "P4/mcc"
  • "P 4/m 2/c 2/c"
  • "P4/m2/c2/c"
  • "P4/m c c"
  • "P4/nbm"
  • "P 4/n 2/b 2/m"
  • "P4/n2/b2/m"
  • "P4/n b m"
  • "P4/nnc"
  • "P 4/n 2/n 2/c"
  • "P4/n2/n2/c"
  • "P4/n n c"
  • "P4/mbm"
  • "P 4/m 21/b 2/m"
  • "P4/m21/b2/m"
  • "P4/m b m"
  • "P4/mnc"
  • "P 4/m 21/n 2/c"
  • "P4/m21/n2/c"
  • "P4/m n c"
  • "P4/nmm"
  • "P 4/n 21/m 2/m"
  • "P4/n21/m2/m"
  • "P4/n m m"
  • "P4/ncc"
  • "P 4/n 2/c 2/c"
  • "P4/n2/c2/c"
  • "P4/n c c"
  • "P42/mmc"
  • "P 42/m 2/m 2/c"
  • "P42/m2/m2/c"
  • "P42/m m c"
  • "P42/mcm"
  • "P 42/m 2/c 2/m"
  • "P42/m2/c2/m"
  • "P42/m c m"
  • "P42/nbc"
  • "P 42/n 2/b 2/c"
  • "P42/n2/b2/c"
  • "P42/n b c"
  • "P42/nnm"
  • "P 42/n 2/n 2/m"
  • "P42/n2/n2/m"
  • "P42/n n m"
  • "P42/mbc"
  • "P 42/m 21/b 2/c"
  • "P42/m21/b2/c"
  • "P42/m b c"
  • "P42/mnm"
  • "P 42/m 21/n 2/m"
  • "P42/m21/n2/m"
  • "P42/m n m"
  • "P42/nmc"
  • "P 42/n 21/m 2/c"
  • "P42/n21/m2/c"
  • "P42/n m c"
  • "P42/ncm"
  • "P 42/n 21/c 2/m"
  • "P42/n21/c2/m"
  • "P42/n c m"
  • "I4/mmm"
  • "I 4/m 2/m 2/m"
  • "I4/m2/m2/m"
  • "I4/m m m"
  • "I4/mcm"
  • "I 4/m 2/c 2/m"
  • "I4/m2/c2/m"
  • "I4/m c m"
  • "I41/amd"
  • "I 41/a 2/m 2/d"
  • "I41/a2/m2/d"
  • "I41/a m d"
  • "I41/acd"
  • "I 41/a 2/c 2/d"
  • "I41/a2/c2/d"
  • "I41/a c d"
  • "P3"
  • "P 3"
  • "P31"
  • "P 31"
  • "P32"
  • "P 32"
  • "R3"
  • "H 3"
  • "H3"
  • "R 3"
  • "P-3"
  • "P -3"
  • "R-3"
  • "H -3"
  • "H-3"
  • "R -3"
  • "P312"
  • "P 3 1 2"
  • "P321"
  • "P 3 2 1"
  • "P3112"
  • "P 31 1 2"
  • "P3121"
  • "P 31 2 1"
  • "P3212"
  • "P 32 1 2"
  • "P3221"
  • "P 32 2 1"
  • "R32"
  • "H 3 2"
  • "H32"
  • "R 3 2"
  • "P3m1"
  • "P 3 m 1"
  • "P31m"
  • "P 3 1 m"
  • "P3c1"
  • "P 3 c 1"
  • "P31c"
  • "P 3 1 c"
  • "R3m"
  • "H 3 m"
  • "H3m"
  • "R 3 m"
  • "R3c"
  • "H 3 c"
  • "H3c"
  • "R 3 c"
  • "P-31m"
  • "P -3 1 2/m"
  • "P-312/m"
  • "P -3 1 m"
  • "P-31c"
  • "P -3 1 2/c"
  • "P-312/c"
  • "P -3 1 c"
  • "P-3m1"
  • "P -3 2/m 1"
  • "P-32/m1"
  • "P -3 m 1"
  • "P-3c1"
  • "P -3 2/c 1"
  • "P-32/c1"
  • "P -3 c 1"
  • "R-3m"
  • "H-3m"
  • "H -3 2/m"
  • "H-32/m"
  • "H -3 m"
  • "R -3 2/m"
  • "R-32/m"
  • "R -3 m"
  • "R-3c"
  • "H-3c"
  • "H -3 2/c"
  • "H-32/c"
  • "H -3 c"
  • "R -3 2/c"
  • "R-32/c"
  • "R -3 c"
  • "P6"
  • "P 6"
  • "P61"
  • "P 61"
  • "P65"
  • "P 65"
  • "P62"
  • "P 62"
  • "P64"
  • "P 64"
  • "P63"
  • "P 63"
  • "P-6"
  • "P -6"
  • "P6/m"
  • "P 6/m"
  • "P63/m"
  • "P 63/m"
  • "P622"
  • "P 6 2 2"
  • "P6122"
  • "P 61 2 2"
  • "P6522"
  • "P 65 2 2"
  • "P6222"
  • "P 62 2 2"
  • "P6422"
  • "P 64 2 2"
  • "P6322"
  • "P 63 2 2"
  • "P6mm"
  • "P 6 m m"
  • "P6cc"
  • "P 6 c c"
  • "P63cm"
  • "P 63 c m"
  • "P63mc"
  • "P 63 m c"
  • "P-6m2"
  • "P -6 m 2"
  • "P-6c2"
  • "P -6 c 2"
  • "P-62m"
  • "P -6 2 m"
  • "P-62c"
  • "P -6 2 c"
  • "P6/mmm"
  • "P 6/m 2/m 2/m"
  • "P6/m2/m2/m"
  • "P 6/m m m"
  • "P6/mcc"
  • "P 6/m 2/c 2/c"
  • "P6/m2/c2/c"
  • "P 6/m c c"
  • "P63/mcm"
  • "P 63/m 2/c 2/m"
  • "P63/m2/c2/m"
  • "P 63/m c m"
  • "P63/mmc"
  • "P 63/m 2/m 2/c"
  • "P63/m2/m2/c"
  • "P 63/m m c"
  • "P23"
  • "P 2 3"
  • "F23"
  • "F 2 3"
  • "I23"
  • "I 2 3"
  • "P213"
  • "P 21 3"
  • "I213"
  • "I 21 3"
  • "Pm-3"
  • "P 2/m -3"
  • "P2/m-3"
  • "P m -3"
  • "Pn-3"
  • "P 2/n -3"
  • "P2/n-3"
  • "P n -3"
  • "Fm-3"
  • "F 2/m -3"
  • "F2/m-3"
  • "F m -3"
  • "Fd-3"
  • "F 2/d -3"
  • "F2/d-3"
  • "F d -3"
  • "Im-3"
  • "I 2/m -3"
  • "I2/m-3"
  • "I m -3"
  • "Pa-3"
  • "P 21/a -3"
  • "P21/a-3"
  • "P a -3"
  • "Ia-3"
  • "I 21/a -3"
  • "I21/a-3"
  • "I a -3"
  • "P432"
  • "P 4 3 2"
  • "P4232"
  • "P 42 3 2"
  • "F432"
  • "F 4 3 2"
  • "F4132"
  • "F 41 3 2"
  • "I432"
  • "I 4 3 2"
  • "P4332"
  • "P 43 3 2"
  • "P4132"
  • "P 41 3 2"
  • "I4132"
  • "I 41 3 2"
  • "P-43m"
  • "P -4 3 m"
  • "F-43m"
  • "F -4 3 m"
  • "I-43m"
  • "I -4 3 m"
  • "P-43n"
  • "P -4 3 n"
  • "F-43c"
  • "F -4 3 c"
  • "I-43d"
  • "I -4 3 d"
  • "Pm-3m"
  • "P 4/m -3 2/m"
  • "P4/m-32/m"
  • "P m -3 m"
  • "Pn-3n"
  • "P 4/n -3 2/n"
  • "P4/n-32/n"
  • "P n -3 n"
  • "Pm-3n"
  • "P 42/m -3 2/n"
  • "P42/m-32/n"
  • "P m -3 n"
  • "Pn-3m"
  • "P 42/n -3 2/m"
  • "P42/n-32/m"
  • "P n -3 m"
  • "Fm-3m"
  • "F 4/m -3 2/m"
  • "F4/m-32/m"
  • "F m -3 m"
  • "Fm-3c"
  • "F 4/m -3 2/c"
  • "F4/m-32/c"
  • "F m -3 c"
  • "Fd-3m"
  • "F 41/d -3 2/m"
  • "F41/d-32/m"
  • "F d -3 m"
  • "Fd-3c"
  • "F 41/d -3 2/c"
  • "F41/d-32/c"
  • "F d -3 c"
  • "Im-3m"
  • "I 4/m -3 2/m"
  • "I4/m-32/m"
  • "I m -3 m"
  • "Ia-3d"
  • "I 41/a -3 2/d"
  • "I41/a-32/d"
  • "I a -3 d"

UnitCell

Type: object

Unit cell of crystal, to use for processing input.

Same definition as unitCell

Type: array
No Additional Items

Each item of this array must be:


MxExperiment

Type: object

Crystallography experiment, with typed JSON containment lists

Same definition as MxExperiment

MxProcessing

Type: object

Crystallography Processing calculation, with typed JSON containment lists

Same definition as MxProcessing

Type: array
No Additional Items

Each item of this array must be:


MxExperiment

Type: object

Crystallography experiment, with typed JSON containment lists

Same definition as MxExperiment

MxProcessing

Type: object

Crystallography Processing calculation, with typed JSON containment lists

Same definition as MxProcessing